N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C30H38F3N5O3 — CID 167306050

About N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 167306050) has the molecular formula C30H38F3N5O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 167306050
• Molecular Formula: C30H38F3N5O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 573.29
• IUPAC Name: N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N2CCC(F)(F)CC2)cc1F)C(C1CC1)C1CC1
• InChI: InChI=1S/C30H38F3N5O3/c1-17(2)38-24(10-13-34-38)27(39)36-26(25(19-4-5-19)20-6-7-20)28(40)35-23-9-8-21(16-22(23)31)18(3)29(41)37-14-11-30(32,33)12-15-37/h8-10,13,16-20,25-26H,4-7,11-12,14-15H2,1-3H3,(H,35,40)(H,36,39)/t18-,26-/m0/s1
• InChIKey: QQAJSTVDEIRONQ-QYBDOPJKSA-N
• XLogP: 5.14
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 167306050) is N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)N2CCC(F)(F)CC2)cc1F)C(C1CC1)C1CC1.

What is the InChIKey of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is QQAJSTVDEIRONQ-QYBDOPJKSA-N. The full InChI is InChI=1S/C30H38F3N5O3/c1-17(2)38-24(10-13-34-38)27(39)36-26(25(19-4-5-19)20-6-7-20)28(40)35-23-9-8-21(16-22(23)31)18(3)29(41)37-14-11-30(32,33)12-15-37/h8-10,13,16-20,25-26H,4-7,11-12,14-15H2,1-3H3,(H,35,40)(H,36,39)/t18-,26-/m0/s1.

What are the key properties of N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 573.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,1-dicyclopropyl-3-[4-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 167306050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).