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

C26H31F6N9O2 — CID 169172686

IUPACN-[(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
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1
InChIInChI=1S/C26H31F6N9O2/c1-13(2)41-17(7-8-34-41)24(42)36-21(20(14-3-4-14)15-5-6-15)25(43)35-16-10-40(38-22(16)29)18(9-19(27)28)23-37-33-12-39(23)11-26(30,31)32/h7-8,10,12-15,18-21H,3-6,9,11H2,1-2H3,(H,35,43)(H,36,42)/t18-,21-/m0/s1
InChIKeyHACQZCKGLPQPOU-RXVVDRJESA-N
MW615.58 g/mol
LogP4.37
Rot. Bonds13

About 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

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 (PubChem CID 169172686) has the molecular formula C26H31F6N9O2 and a molecular weight of 615.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169172686
Molecular FormulaC26H31F6N9O2
Molecular Weight615.58 g/mol
Exact Mass615.25
IUPAC NameN-[(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
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1
InChIInChI=1S/C26H31F6N9O2/c1-13(2)41-17(7-8-34-41)24(42)36-21(20(14-3-4-14)15-5-6-15)25(43)35-16-10-40(38-22(16)29)18(9-19(27)28)23-37-33-12-39(23)11-26(30,31)32/h7-8,10,12-15,18-21H,3-6,9,11H2,1-2H3,(H,35,43)(H,36,42)/t18-,21-/m0/s1
InChIKeyHACQZCKGLPQPOU-RXVVDRJESA-N
XLogP4.37
TPSA124.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1cn([C@@H](CC(F)F)c2nncn2CC(F)(F)F)nc1F)C(C1CC1)C1CC1.
What is the InChIKey of 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?
The InChIKey is HACQZCKGLPQPOU-RXVVDRJESA-N. The full InChI is InChI=1S/C26H31F6N9O2/c1-13(2)41-17(7-8-34-41)24(42)36-21(20(14-3-4-14)15-5-6-15)25(43)35-16-10-40(38-22(16)29)18(9-19(27)28)23-37-33-12-39(23)11-26(30,31)32/h7-8,10,12-15,18-21H,3-6,9,11H2,1-2H3,(H,35,43)(H,36,42)/t18-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 615.58 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169172686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).