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

C₃₇H₅₃FN₆O₄ — CID 175570621

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

N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 175570621) has the molecular formula C₃₇H₅₃FN₆O₄ and a molecular weight of 664.87 g/mol. Its IUPAC name is N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• PubChem CID: 175570621
• Molecular Formula: C₃₇H₅₃FN₆O₄
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.41
• IUPAC Name: N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide
• SMILES: CC(=O)NC1CCN(C(=O)[C@@H](C)c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CCCCC3)C3CCCCC3)c(F)c2)C1
• InChI: InChI=1S/C37H53FN6O4/c1-23(2)44-32(17-19-39-44)35(46)42-34(33(26-11-7-5-8-12-26)27-13-9-6-10-14-27)36(47)41-31-16-15-28(21-30(31)38)24(3)37(48)43-20-18-29(22-43)40-25(4)45/h15-17,19,21,23-24,26-27,29,33-34H,5-14,18,20,22H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/t24-,29?,34-/m0/s1
• InChIKey: ZHJDVQFKNRYOCF-YPUXNCBLSA-N
• XLogP: 5.96
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide (CID 175570621) is N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is CC(=O)NC1CCN(C(=O)[C@@H](C)c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C(C)C)C(C3CCCCC3)C3CCCCC3)c(F)c2)C1.

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

The InChIKey is ZHJDVQFKNRYOCF-YPUXNCBLSA-N. The full InChI is InChI=1S/C37H53FN6O4/c1-23(2)44-32(17-19-39-44)35(46)42-34(33(26-11-7-5-8-12-26)27-13-9-6-10-14-27)36(47)41-31-16-15-28(21-30(31)38)24(3)37(48)43-20-18-29(22-43)40-25(4)45/h15-17,19,21,23-24,26-27,29,33-34H,5-14,18,20,22H2,1-4H3,(H,40,45)(H,41,47)(H,42,46)/t24-,29?,34-/m0/s1.

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

N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 664.87 g/mol, XLogP of 5.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-[(2S)-1-(3-acetamidopyrrolidin-1-yl)-1-oxopropan-2-yl]-2-fluoroanilino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 175570621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175570621 — identifiers, structure, computed properties (public domain)

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