4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

C20H25ClFN3O — CID 171572386

IUPAC4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(C)(C)F)cn2)CC1
InChIInChI=1S/C20H25ClFN3O/c1-19(2,22)13-4-5-16(23-11-13)15-12-24-18(21)10-17(15)25-14-6-8-20(3,26)9-7-14/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,24,25)
InChIKeyBJOWHZPTUAGBMN-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.11
Rot. Bonds4

About 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol

4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572386) has the molecular formula C20H25ClFN3O and a molecular weight of 377.89 g/mol. Its IUPAC name is 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572386
Molecular FormulaC20H25ClFN3O
Molecular Weight377.89 g/mol
Exact Mass377.17
IUPAC Name4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(C)(C)F)cn2)CC1
InChIInChI=1S/C20H25ClFN3O/c1-19(2,22)13-4-5-16(23-11-13)15-12-24-18(21)10-17(15)25-14-6-8-20(3,26)9-7-14/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,24,25)
InChIKeyBJOWHZPTUAGBMN-UHFFFAOYSA-N
XLogP5.11
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572386) is 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(C)(C)F)cn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is BJOWHZPTUAGBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O/c1-19(2,22)13-4-5-16(23-11-13)15-12-24-18(21)10-17(15)25-14-6-8-20(3,26)9-7-14/h4-5,10-12,14,26H,6-9H2,1-3H3,(H,24,25).
What are the key properties of 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 377.89 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-5-[5-(2-fluoropropan-2-yl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).