N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C27H32F4N10O2 — CID 175926334

IUPACN-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn(C(CCC#N)c2cnnn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H32F4N10O2/c1-15(2)41-20(9-11-34-41)25(42)36-23(22(16-5-6-16)17-7-8-17)26(43)35-18-13-39(37-24(18)28)19(4-3-10-32)21-12-33-38-40(21)14-27(29,30)31/h9,11-13,15-17,19,22-23H,3-8,14H2,1-2H3,(H,35,43)(H,36,42)/t19?,23-/m0/s1
InChIKeyRCAYSOPLAZWNOG-BVHINDKJSA-N
MW604.61 g/mol
LogP4.02
Rot. Bonds13

About N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175926334) has the molecular formula C27H32F4N10O2 and a molecular weight of 604.61 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID175926334
Molecular FormulaC27H32F4N10O2
Molecular Weight604.61 g/mol
Exact Mass604.26
IUPAC NameN-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn(C(CCC#N)c2cnnn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1
InChIInChI=1S/C27H32F4N10O2/c1-15(2)41-20(9-11-34-41)25(42)36-23(22(16-5-6-16)17-7-8-17)26(43)35-18-13-39(37-24(18)28)19(4-3-10-32)21-12-33-38-40(21)14-27(29,30)31/h9,11-13,15-17,19,22-23H,3-8,14H2,1-2H3,(H,35,43)(H,36,42)/t19?,23-/m0/s1
InChIKeyRCAYSOPLAZWNOG-BVHINDKJSA-N
XLogP4.02
TPSA148.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[[1-[2-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 175926322
N-[(2S)-1,1-dicyclopropyl-3-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 169172686
N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 169172753
N-[(1S)-2-[[1-[(1S)-3,3-difluoro-1-[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl]-3-fluoropyrazol-4-yl]amino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
CID 175926315
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[[3-fluoro-1-[2-methoxy-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethyl]pyrazol-4-yl]amino]-2-oxoethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175926325
N-[1-[1-[(Z)-1-amino-2-[amino(2,2,2-trifluoroethyl)amino]-5-cyanopent-1-en-3-yl]-3-fluoropyrazol-4-yl]-2,2-dicyclopropylethyl]-2-propan-2-ylpyrazole-3-carboxamide;formaldehyde;methanamine
CID 169172752
N-[1-[5-(aminomethyl)-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167306063
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470974
N-[1,1-dicyclopropyl-3-[2-fluoro-4-[3-hydroxy-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470986
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]-5-(trifluoromethoxy)anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470711
N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-4-[1-oxo-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]propan-2-yl]anilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 167305886
N-[(2S)-1-[4-[(2S)-1-[(3-amino-2,2-difluoropropyl)amino]-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
CID 166470978

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175926334) is N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn(C(CCC#N)c2cnnn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1.
What is the InChIKey of N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is RCAYSOPLAZWNOG-BVHINDKJSA-N. The full InChI is InChI=1S/C27H32F4N10O2/c1-15(2)41-20(9-11-34-41)25(42)36-23(22(16-5-6-16)17-7-8-17)26(43)35-18-13-39(37-24(18)28)19(4-3-10-32)21-12-33-38-40(21)14-27(29,30)31/h9,11-13,15-17,19,22-23H,3-8,14H2,1-2H3,(H,35,43)(H,36,42)/t19?,23-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 604.61 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[3-cyano-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]propyl]-3-fluoropyrazol-4-yl]amino]-3,3-dicyclopropyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175926334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).