N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

C23H17BrF7N5O — CID 90281431

IUPACN-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESNc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(Br)c1
InChIInChI=1S/C23H17BrF7N5O/c24-15-5-12(32)7-33-19(15)16(3-9-1-10(25)4-11(26)2-9)34-17(37)8-36-21-18(20(35-36)23(29,30)31)13-6-14(13)22(21,27)28/h1-2,4-5,7,13-14,16H,3,6,8,32H2,(H,34,37)/t13-,14+,16-/m0/s1
InChIKeyMDMTYPIGPYZPNM-LZWOXQAQSA-N
MW592.31 g/mol
LogP5.23
Rot. Bonds6

About N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (PubChem CID 90281431) has the molecular formula C23H17BrF7N5O and a molecular weight of 592.31 g/mol. Its IUPAC name is N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
PubChem CID90281431
Molecular FormulaC23H17BrF7N5O
Molecular Weight592.31 g/mol
Exact Mass591.05
IUPAC NameN-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
SMILESNc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(Br)c1
InChIInChI=1S/C23H17BrF7N5O/c24-15-5-12(32)7-33-19(15)16(3-9-1-10(25)4-11(26)2-9)34-17(37)8-36-21-18(20(35-36)23(29,30)31)13-6-14(13)22(21,27)28/h1-2,4-5,7,13-14,16H,3,6,8,32H2,(H,34,37)/t13-,14+,16-/m0/s1
InChIKeyMDMTYPIGPYZPNM-LZWOXQAQSA-N
XLogP5.23
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.31
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide with MolForge

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Related Compounds

N-[(1S)-1-[3-bromo-5-(1,3-dioxoisoindol-2-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90281393
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 86719784
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 166972176
N-[(1S)-1-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 121282265
N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 78322651
N-[(1S)-1-[6-(3-amino-1-methylindazol-7-yl)-2-(3-hydroxy-3-methylazetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 162530654
5-[5-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]ethyl]-2-isocyano-[1,3]oxazolo[5,4-b]pyridin-6-yl]-2-fluorobenzamide
CID 167342848
N-[1-[3-[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-ethyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 168916117
N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[2-hydroxyethyl(methyl)amino]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 90290152
N-[(1S)-2-(3,5-difluorophenyl)-1-[6-[3-(methanesulfonamido)-1-methylindazol-7-yl]-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 162530313
6-[5-amino-2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-hydroxyethyl]amino]ethyl]-3-pyridinyl]-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134467236
N-[(1S)-1-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),3,9-trien-8-yl]acetamide
CID 162530240

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The IUPAC name of N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide (CID 90281431) is N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is Nc1cnc([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)c(Br)c1.
What is the InChIKey of N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
The InChIKey is MDMTYPIGPYZPNM-LZWOXQAQSA-N. The full InChI is InChI=1S/C23H17BrF7N5O/c24-15-5-12(32)7-33-19(15)16(3-9-1-10(25)4-11(26)2-9)34-17(37)8-36-21-18(20(35-36)23(29,30)31)13-6-14(13)22(21,27)28/h1-2,4-5,7,13-14,16H,3,6,8,32H2,(H,34,37)/t13-,14+,16-/m0/s1.
What are the key properties of N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide?
N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide has a molecular weight of 592.31 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-amino-3-bromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide is sourced from PubChem (CID 90281431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).