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

C24H27ClF2N4O4S — CID 134455828

IUPAC5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C24H27ClF2N4O4S/c1-36(32,33)18-12-14(17-6-2-4-10-34-17)8-9-15(18)28-16-13-19(25)29-23-21(16)30-24(22(26)27)31(23)20-7-3-5-11-35-20/h8-9,12-13,17,20,22H,2-7,10-11H2,1H3,(H,28,29)/t17-,20?/m0/s1
InChIKeyNLRXVEDRGQGQRC-DIMJTDRSSA-N
MW541.02 g/mol
LogP6.11
Rot. Bonds6

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

5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134455828) has the molecular formula C24H27ClF2N4O4S and a molecular weight of 541.02 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-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)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134455828
Molecular FormulaC24H27ClF2N4O4S
Molecular Weight541.02 g/mol
Exact Mass540.14
IUPAC Name5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1
InChIInChI=1S/C24H27ClF2N4O4S/c1-36(32,33)18-12-14(17-6-2-4-10-34-17)8-9-15(18)28-16-13-19(25)29-23-21(16)30-24(22(26)27)31(23)20-7-3-5-11-35-20/h8-9,12-13,17,20,22H,2-7,10-11H2,1H3,(H,28,29)/t17-,20?/m0/s1
InChIKeyNLRXVEDRGQGQRC-DIMJTDRSSA-N
XLogP6.11
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 56.11
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)-oxan-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)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134455828) is 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-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)-oxan-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)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is CS(=O)(=O)c1cc([C@@H]2CCCCO2)ccc1Nc1cc(Cl)nc2c1nc(C(F)F)n2C1CCCCO1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is NLRXVEDRGQGQRC-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H27ClF2N4O4S/c1-36(32,33)18-12-14(17-6-2-4-10-34-17)8-9-15(18)28-16-13-19(25)29-23-21(16)30-24(22(26)27)31(23)20-7-3-5-11-35-20/h8-9,12-13,17,20,22H,2-7,10-11H2,1H3,(H,28,29)/t17-,20?/m0/s1.
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 541.02 g/mol, XLogP of 6.11, 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)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134455828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).