N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C93H73F16N13O5 — CID 158383836

IUPACN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)c(F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cccc(C)c23)ccc1F
InChIInChI=1S/C32H27F3N4O2.C31H23F5N4O2.C30H23F8N5O/c1-18-5-3-7-27-30(18)21(17-38-27)15-29(40)39-28(13-19-11-22(33)16-23(34)12-19)31-24(6-4-10-37-31)20-8-9-26(35)25(14-20)32(41)36-2;1-37-31(42)23-10-17(4-5-24(23)34)21-3-2-6-38-30(21)28(9-16-7-19(32)12-20(33)8-16)40-29(41)11-18-15-39-27-14-26(36)25(35)13-22(18)27;1-15(39)21-12-17(4-5-22(21)33)20-3-2-8-40-27(20)23(11-16-9-18(31)13-19(32)10-16)41-25(44)14-43-24-6-7-29(34,35)26(24)28(42-43)30(36,37)38/h3-12,14,16-17,28,38H,13,15H2,1-2H3,(H,36,41)(H,39,40);2-8,10,12-15,28,39H,9,11H2,1H3,(H,37,42)(H,40,41);2-5,8-10,12-13,23H,1,6-7,11,14,39H2,(H,41,44)/t2*28-;23-/m000/s1
InChIKeyGWCXWOQWQRHYSA-SECDQNDMSA-N
MW1756.66 g/mol
LogP18.33
Rot. Bonds24

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 158383836) has the molecular formula C93H73F16N13O5 and a molecular weight of 1756.66 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
PubChem CID158383836
Molecular FormulaC93H73F16N13O5
Molecular Weight1756.66 g/mol
Exact Mass1755.56
IUPAC NameN-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
SMILESC=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)c(F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cccc(C)c23)ccc1F
InChIInChI=1S/C32H27F3N4O2.C31H23F5N4O2.C30H23F8N5O/c1-18-5-3-7-27-30(18)21(17-38-27)15-29(40)39-28(13-19-11-22(33)16-23(34)12-19)31-24(6-4-10-37-31)20-8-9-26(35)25(14-20)32(41)36-2;1-37-31(42)23-10-17(4-5-24(23)34)21-3-2-6-38-30(21)28(9-16-7-19(32)12-20(33)8-16)40-29(41)11-18-15-39-27-14-26(36)25(35)13-22(18)27;1-15(39)21-12-17(4-5-22(21)33)20-3-2-8-40-27(20)23(11-16-9-18(31)13-19(32)10-16)41-25(44)14-43-24-6-7-29(34,35)26(24)28(42-43)30(36,37)38/h3-12,14,16-17,28,38H,13,15H2,1-2H3,(H,36,41)(H,39,40);2-8,10,12-15,28,39H,9,11H2,1H3,(H,37,42)(H,40,41);2-5,8-10,12-13,23H,1,6-7,11,14,39H2,(H,41,44)/t2*28-;23-/m000/s1
InChIKeyGWCXWOQWQRHYSA-SECDQNDMSA-N
XLogP18.33
TPSA259.59 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.66
LogP ≤ 518.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide with MolForge

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Related Compounds

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[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-3-[4-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethynyl]pyrazol-1-yl]butanoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
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Cyclo[(R)-2-(4-(2-imino-3-amino-3-oxopropyl)-1H-1,2,3-triazol-1-yl)acetyl-Val-Trp-Phe-Gly-homoVal-(m-CF3)Phe-(1-Bz-4-NH)Pro]
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(1S,4S,13S,16S,19S,26S,29S,32S)-34-benzoyl-19-benzyl-16-(1H-indol-3-ylmethyl)-2,11,14,17,20,23,27,30-octaoxo-13,26-di(propan-2-yl)-29-[[3-(trifluoromethyl)phenyl]methyl]-3,7,8,9,12,15,18,21,24,28,31,34-dodecazatricyclo[30.2.1.16,9]hexatriaconta-6(36),7-diene-4-carboxamide
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CID 155366450

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 158383836) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3(F)F)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cc(F)c(F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3cccc(C)c23)ccc1F.
What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is GWCXWOQWQRHYSA-SECDQNDMSA-N. The full InChI is InChI=1S/C32H27F3N4O2.C31H23F5N4O2.C30H23F8N5O/c1-18-5-3-7-27-30(18)21(17-38-27)15-29(40)39-28(13-19-11-22(33)16-23(34)12-19)31-24(6-4-10-37-31)20-8-9-26(35)25(14-20)32(41)36-2;1-37-31(42)23-10-17(4-5-24(23)34)21-3-2-6-38-30(21)28(9-16-7-19(32)12-20(33)8-16)40-29(41)11-18-15-39-27-14-26(36)25(35)13-22(18)27;1-15(39)21-12-17(4-5-22(21)33)20-3-2-8-40-27(20)23(11-16-9-18(31)13-19(32)10-16)41-25(44)14-43-24-6-7-29(34,35)26(24)28(42-43)30(36,37)38/h3-12,14,16-17,28,38H,13,15H2,1-2H3,(H,36,41)(H,39,40);2-8,10,12-15,28,39H,9,11H2,1H3,(H,37,42)(H,40,41);2-5,8-10,12-13,23H,1,6-7,11,14,39H2,(H,41,44)/t2*28-;23-/m000/s1.
What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 1756.66 g/mol, XLogP of 18.33, 24 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]acetamide;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(4-methyl-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 158383836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).