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

C18H20ClF2N3O — CID 171572454

IUPAC4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(F)F)cn2)CC1
InChIInChI=1S/C18H20ClF2N3O/c1-18(25)6-4-12(5-7-18)24-15-8-16(19)23-10-13(15)14-3-2-11(9-22-14)17(20)21/h2-3,8-10,12,17,25H,4-7H2,1H3,(H,23,24)
InChIKeyBNTOZGFACKMCGI-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.84
Rot. Bonds4

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

4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (PubChem CID 171572454) has the molecular formula C18H20ClF2N3O and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
PubChem CID171572454
Molecular FormulaC18H20ClF2N3O
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(F)F)cn2)CC1
InChIInChI=1S/C18H20ClF2N3O/c1-18(25)6-4-12(5-7-18)24-15-8-16(19)23-10-13(15)14-3-2-11(9-22-14)17(20)21/h2-3,8-10,12,17,25H,4-7H2,1H3,(H,23,24)
InChIKeyBNTOZGFACKMCGI-UHFFFAOYSA-N
XLogP4.84
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol (CID 171572454) is 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is CC1(O)CCC(Nc2cc(Cl)ncc2-c2ccc(C(F)F)cn2)CC1.
What is the InChIKey of 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is BNTOZGFACKMCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF2N3O/c1-18(25)6-4-12(5-7-18)24-15-8-16(19)23-10-13(15)14-3-2-11(9-22-14)17(20)21/h2-3,8-10,12,17,25H,4-7H2,1H3,(H,23,24).
What are the key properties of 4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol?
4-[[2-chloro-5-[5-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 367.83 g/mol, XLogP of 4.84, 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-(difluoromethyl)-2-pyridinyl]-4-pyridinyl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171572454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).