N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide

C33H33F3N6O3 — CID 90162589

IUPACN-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)C)cc2C(=O)NC2CC2)ccc1F
InChIInChI=1S/C33H33F3N6O3/c1-18(2)27-16-29(33(45)39-23-7-8-23)42(41-27)17-30(43)40-28(13-19-11-21(34)15-22(35)12-19)31-24(5-4-10-38-31)20-6-9-26(36)25(14-20)32(44)37-3/h4-6,9-12,14-16,18,23,28H,7-8,13,17H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t28-/m0/s1
InChIKeyMFBFIELXFQFEGP-NDEPHWFRSA-N
MW618.66 g/mol
LogP4.84
Rot. Bonds11

About N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide

N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide (PubChem CID 90162589) has the molecular formula C33H33F3N6O3 and a molecular weight of 618.66 g/mol. Its IUPAC name is N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide
PubChem CID90162589
Molecular FormulaC33H33F3N6O3
Molecular Weight618.66 g/mol
Exact Mass618.26
IUPAC NameN-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)C)cc2C(=O)NC2CC2)ccc1F
InChIInChI=1S/C33H33F3N6O3/c1-18(2)27-16-29(33(45)39-23-7-8-23)42(41-27)17-30(43)40-28(13-19-11-21(34)15-22(35)12-19)31-24(5-4-10-38-31)20-6-9-26(36)25(14-20)32(44)37-3/h4-6,9-12,14-16,18,23,28H,7-8,13,17H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t28-/m0/s1
InChIKeyMFBFIELXFQFEGP-NDEPHWFRSA-N
XLogP4.84
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.66
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide with MolForge

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Related Compounds

1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-5-propan-2-ylpyrazole-3-carboxylic acid
CID 90162590
5-[2-[(1S)-1-[[2-[5-[(cyclopropylamino)-hydroxymethyl]-3-propan-2-ylpyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 167303810
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(3-methoxyazetidine-1-carbonyl)-5-propan-2-ylpyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162621
5-[2-[(1S)-1-[[2-[3-tert-butyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162499
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162629
3-aminoprop-2-enylidene-[1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-6-oxopyridazin-3-yl]azanium
CID 147950279
5-[2-[(1S)-1-[[2-[3-[difluoro(phenoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162439
5-[2-[(1S)-1-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluorobenzamide
CID 71204467
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-methylindol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162606
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(1,2,3,4-tetrahydrocarbazol-9-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162808
5-[2-[(1S)-1-[[2-[9-(difluoromethyl)-5-hydroxy-8-azatricyclo[4.3.0.02,4]nona-1(9),6-dien-8-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 90162502
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 129128495

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide (CID 90162589) is N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide is CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(C)C)cc2C(=O)NC2CC2)ccc1F.
What is the InChIKey of N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide?
The InChIKey is MFBFIELXFQFEGP-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33F3N6O3/c1-18(2)27-16-29(33(45)39-23-7-8-23)42(41-27)17-30(43)40-28(13-19-11-21(34)15-22(35)12-19)31-24(5-4-10-38-31)20-6-9-26(36)25(14-20)32(44)37-3/h4-6,9-12,14-16,18,23,28H,7-8,13,17H2,1-3H3,(H,37,44)(H,39,45)(H,40,43)/t28-/m0/s1.
What are the key properties of N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide?
N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]amino]-2-oxoethyl]-3-propan-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 90162589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).