N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

C36H53FN8O4 — CID 154677402

About N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154677402) has the molecular formula C36H53FN8O4 and a molecular weight of 680.87 g/mol. Its IUPAC name is N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 154677402
• Molecular Formula: C36H53FN8O4
• Molecular Weight: 680.87 g/mol
• Exact Mass: 680.42
• IUPAC Name: N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(C)n1nccc1C(=O)N[C@@](C=O)(CNc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1
• InChI: InChI=1S/C36H53FN8O4/c1-24(2)45-31(15-16-39-45)33(47)42-36(23-46,27-9-7-5-6-8-10-27)22-38-30-14-11-26(21-29(30)37)25(3)32(41-35(49)40-28-12-13-28)34(48)44-19-17-43(4)18-20-44/h11,14-16,21,23-25,27-28,32,38H,5-10,12-13,17-20,22H2,1-4H3,(H,42,47)(H2,40,41,49)/t25-,32+,36+/m0/s1
• InChIKey: LBVDYIKLZYVYKW-UADVTRIOSA-N
• XLogP: 4.06
• TPSA: 140.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.87
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The IUPAC name of N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154677402) is N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

What is the SMILES notation for N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The canonical SMILES for N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C)n1nccc1C(=O)N[C@@](C=O)(CNc1ccc([C@H](C)[C@@H](NC(=O)NC2CC2)C(=O)N2CCN(C)CC2)cc1F)C1CCCCCC1.

What is the InChIKey of N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

The InChIKey is LBVDYIKLZYVYKW-UADVTRIOSA-N. The full InChI is InChI=1S/C36H53FN8O4/c1-24(2)45-31(15-16-39-45)33(47)42-36(23-46,27-9-7-5-6-8-10-27)22-38-30-14-11-26(21-29(30)37)25(3)32(41-35(49)40-28-12-13-28)34(48)44-19-17-43(4)18-20-44/h11,14-16,21,23-25,27-28,32,38H,5-10,12-13,17-20,22H2,1-4H3,(H,42,47)(H2,40,41,49)/t25-,32+,36+/m0/s1.

What are the key properties of N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide?

N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 680.87 g/mol, XLogP of 4.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cycloheptyl-1-[4-[(2S,3R)-3-(cyclopropylcarbamoylamino)-4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]-2-fluoroanilino]-3-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154677402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).