N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C26H33F6N9O3 — CID 175926329

About N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175926329) has the molecular formula C26H33F6N9O3 and a molecular weight of 633.60 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 175926329
• Molecular Formula: C26H33F6N9O3
• Molecular Weight: 633.60 g/mol
• Exact Mass: 633.26
• IUPAC Name: N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)C(=O)Nc1cn([C@@H](CC(F)F)c2nncn2CC2CC2)nc1F
• InChI: InChI=1S/C26H33F6N9O3/c1-14(2)41-18(7-8-34-41)24(43)36-17(12-44-25(3,4)26(30,31)32)23(42)35-16-11-40(38-21(16)29)19(9-20(27)28)22-37-33-13-39(22)10-15-5-6-15/h7-8,11,13-15,17,19-20H,5-6,9-10,12H2,1-4H3,(H,35,42)(H,36,43)/t17-,19-/m0/s1
• InChIKey: HADCEHRRIPANHL-HKUYNNGSSA-N
• XLogP: 4.14
• TPSA: 133.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.60
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175926329) is N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@@H](COC(C)(C)C(F)(F)F)C(=O)Nc1cn([C@@H](CC(F)F)c2nncn2CC2CC2)nc1F.

What is the InChIKey of N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is HADCEHRRIPANHL-HKUYNNGSSA-N. The full InChI is InChI=1S/C26H33F6N9O3/c1-14(2)41-18(7-8-34-41)24(43)36-17(12-44-25(3,4)26(30,31)32)23(42)35-16-11-40(38-21(16)29)19(9-20(27)28)22-37-33-13-39(22)10-15-5-6-15/h7-8,11,13-15,17,19-20H,5-6,9-10,12H2,1-4H3,(H,35,42)(H,36,43)/t17-,19-/m0/s1.

What are the key properties of N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 633.60 g/mol, XLogP of 4.14, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[1-[(1S)-1-[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]-3,3-difluoropropyl]-3-fluoropyrazol-4-yl]amino]-1-oxo-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxypropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175926329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).