[5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C29H37F3N6O2 — CID 58838464

About [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 58838464) has the molecular formula C29H37F3N6O2 and a molecular weight of 558.65 g/mol. Its IUPAC name is [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• PubChem CID: 58838464
• Molecular Formula: C29H37F3N6O2
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.29
• IUPAC Name: [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
• SMILES: CN1CCN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1
• InChI: InChI=1S/C29H37F3N6O2/c1-34-14-16-36(17-15-34)28(40)35-12-9-22(10-13-35)38-26(20-6-7-20)24(18-33-38)27(39)37-11-8-21(19-37)23-4-2-3-5-25(23)29(30,31)32/h2-5,18,20-22H,6-17,19H2,1H3/t21-/m1/s1
• InChIKey: IQFVVTWXJRYANK-OAQYLSRUSA-N
• XLogP: 4.41
• TPSA: 64.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The IUPAC name of [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 58838464) is [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is CN1CCN(C(=O)N2CCC(n3ncc(C(=O)N4CC[C@@H](c5ccccc5C(F)(F)F)C4)c3C3CC3)CC2)CC1.

What is the InChIKey of [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

The InChIKey is IQFVVTWXJRYANK-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37F3N6O2/c1-34-14-16-36(17-15-34)28(40)35-12-9-22(10-13-35)38-26(20-6-7-20)24(18-33-38)27(39)37-11-8-21(19-37)23-4-2-3-5-25(23)29(30,31)32/h2-5,18,20-22H,6-17,19H2,1H3/t21-/m1/s1.

What are the key properties of [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?

[5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 558.65 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-cyclopropyl-1-[1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]pyrazol-4-yl]-[(3S)-3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 58838464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).