[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol

C20H12ClF4N5O — CID 167302711

IUPAC[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol
SMILESOC(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2F)cc1F
InChIInChI=1S/C20H12ClF4N5O/c21-15-6-11(9-26-19(15)30-27-3-4-28-30)29-20(31)14-8-17(24)13(7-18(14)25)12-2-1-10(22)5-16(12)23/h1-9,20,29,31H
InChIKeyMCWNKQCDRXNHQA-UHFFFAOYSA-N
MW449.80 g/mol
LogP4.64
Rot. Bonds5

About [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol

[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol (PubChem CID 167302711) has the molecular formula C20H12ClF4N5O and a molecular weight of 449.80 g/mol. Its IUPAC name is [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol.

Molecular Properties

Compound Name[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol
PubChem CID167302711
Molecular FormulaC20H12ClF4N5O
Molecular Weight449.80 g/mol
Exact Mass449.07
IUPAC Name[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol
SMILESOC(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2F)cc1F
InChIInChI=1S/C20H12ClF4N5O/c21-15-6-11(9-26-19(15)30-27-3-4-28-30)29-20(31)14-8-17(24)13(7-18(14)25)12-2-1-10(22)5-16(12)23/h1-9,20,29,31H
InChIKeyMCWNKQCDRXNHQA-UHFFFAOYSA-N
XLogP4.64
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-chloro-4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-2-fluorophenyl]-5-fluorophenyl]carbamic acid
CID 175833527
5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide
CID 166462855
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-(4-fluoro-2-prop-2-ynylphenyl)benzamide
CID 167302312
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4-[2-(cyclopropylamino)-4-fluorophenyl]-5-fluorobenzamide
CID 166463000
2-chloro-4-(2-chloro-4-fluorophenyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 166462993
2-chloro-5-fluoro-4-(4-fluoro-2-iodophenyl)-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 166463101
2-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-fluoro-4-[3-(prop-2-enoylamino)-4-pyridinyl]benzamide
CID 167302764
4-(3-amino-4-pyridinyl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-5-methylbenzamide
CID 166463060
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-ethynyl-4-(4-fluoro-2-formylphenyl)-2-methylbenzamide
CID 167302717
2-(aminomethylidene)-3-(2-chloro-5-fluorophenyl)imino-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-4,4,4-trifluorobutanamide
CID 174146868
1-[2-[3-chloro-5-(methylamino)-2-pyridinyl]triazol-4-yl]ethanol
CID 156564027
5-chloro-4-(2,4-difluorophenyl)pyrimidine-2-carboxylic acid
CID 156842759

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol?
The IUPAC name of [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol (CID 167302711) is [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol.
What is the SMILES notation for [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol?
The canonical SMILES for [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol is OC(Nc1cnc(-n2nccn2)c(Cl)c1)c1cc(F)c(-c2ccc(F)cc2F)cc1F.
What is the InChIKey of [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol?
The InChIKey is MCWNKQCDRXNHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N5O/c21-15-6-11(9-26-19(15)30-27-3-4-28-30)29-20(31)14-8-17(24)13(7-18(14)25)12-2-1-10(22)5-16(12)23/h1-9,20,29,31H.
What are the key properties of [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol?
[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol has a molecular weight of 449.80 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-6-(triazol-2-yl)-3-pyridinyl]amino]-[4-(2,4-difluorophenyl)-2,5-difluorophenyl]methanol is sourced from PubChem (CID 167302711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).