[1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol

C29H39ClF2N6O2 — CID 167104589

About [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol

[1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol (PubChem CID 167104589) has the molecular formula C29H39ClF2N6O2 and a molecular weight of 577.12 g/mol. Its IUPAC name is [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol.

Molecular Properties

• Compound Name: [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
• PubChem CID: 167104589
• Molecular Formula: C29H39ClF2N6O2
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.28
• IUPAC Name: [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol
• SMILES: CCCN1CCN(C2C=CC(c3ccc(Cl)cc3N3CCCC(n4ncc(C(O)O)c4C(F)F)C3)=CN2C)CC1
• InChI: InChI=1S/C29H39ClF2N6O2/c1-3-10-35-12-14-36(15-13-35)26-9-6-20(18-34(26)2)23-8-7-21(30)16-25(23)37-11-4-5-22(19-37)38-27(28(31)32)24(17-33-38)29(39)40/h6-9,16-18,22,26,28-29,39-40H,3-5,10-15,19H2,1-2H3
• InChIKey: NZRAZRSPARJEJF-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 71.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?

The IUPAC name of [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol (CID 167104589) is [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol.

What is the SMILES notation for [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?

The canonical SMILES for [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol is CCCN1CCN(C2C=CC(c3ccc(Cl)cc3N3CCCC(n4ncc(C(O)O)c4C(F)F)C3)=CN2C)CC1.

What is the InChIKey of [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?

The InChIKey is NZRAZRSPARJEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF2N6O2/c1-3-10-35-12-14-36(15-13-35)26-9-6-20(18-34(26)2)23-8-7-21(30)16-25(23)37-11-4-5-22(19-37)38-27(28(31)32)24(17-33-38)29(39)40/h6-9,16-18,22,26,28-29,39-40H,3-5,10-15,19H2,1-2H3.

What are the key properties of [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol?

[1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol has a molecular weight of 577.12 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[5-chloro-2-[1-methyl-2-(4-propylpiperazin-1-yl)-2H-pyridin-5-yl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazol-4-yl]methanediol is sourced from PubChem (CID 167104589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).