5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C23H25ClF2N4O4S — CID 134456078

IUPAC5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C23H25ClF2N4O4S/c1-35(31,32)17-11-13(16-5-4-10-33-16)7-8-14(17)27-15-12-18(24)28-22-20(15)29-23(21(25)26)30(22)19-6-2-3-9-34-19/h7-8,11-12,16,19,21H,2-6,9-10H2,1H3,(H,27,28)/t16-,19?/m0/s1
InChIKeyJQOISJCUNCTPMK-UCFFOFKASA-N
MW526.99 g/mol
LogP5.72
Rot. Bonds6

About 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456078) has the molecular formula C23H25ClF2N4O4S and a molecular weight of 526.99 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456078
Molecular FormulaC23H25ClF2N4O4S
Molecular Weight526.99 g/mol
Exact Mass526.13
IUPAC Name5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C23H25ClF2N4O4S/c1-35(31,32)17-11-13(16-5-4-10-33-16)7-8-14(17)27-15-12-18(24)28-22-20(15)29-23(21(25)26)30(22)19-6-2-3-9-34-19/h7-8,11-12,16,19,21H,2-6,9-10H2,1H3,(H,27,28)/t16-,19?/m0/s1
InChIKeyJQOISJCUNCTPMK-UCFFOFKASA-N
XLogP5.72
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456078) is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc([C@@H]2CCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is JQOISJCUNCTPMK-UCFFOFKASA-N. The full InChI is InChI=1S/C23H25ClF2N4O4S/c1-35(31,32)17-11-13(16-5-4-10-33-16)7-8-14(17)27-15-12-18(24)28-22-20(15)29-23(21(25)26)30(22)19-6-2-3-9-34-19/h7-8,11-12,16,19,21H,2-6,9-10H2,1H3,(H,27,28)/t16-,19?/m0/s1.
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 526.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).