5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

C26H28ClF2N5O4S2 — CID 134456847

IUPAC5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCCCc1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C26H28ClF2N5O4S2/c1-37-10-5-6-16-14-30-26(39-16)15-8-9-17(19(12-15)40(2,35)36)31-18-13-20(27)32-24-22(18)33-25(23(28)29)34(24)21-7-3-4-11-38-21/h8-9,12-14,21,23H,3-7,10-11H2,1-2H3,(H,31,32)
InChIKeyCWZTWEPYEUTXPG-UHFFFAOYSA-N
MW612.12 g/mol
LogP6.57
Rot. Bonds10

About 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine

5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (PubChem CID 134456847) has the molecular formula C26H28ClF2N5O4S2 and a molecular weight of 612.12 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
PubChem CID134456847
Molecular FormulaC26H28ClF2N5O4S2
Molecular Weight612.12 g/mol
Exact Mass611.12
IUPAC Name5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine
SMILESCOCCCc1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1
InChIInChI=1S/C26H28ClF2N5O4S2/c1-37-10-5-6-16-14-30-26(39-16)15-8-9-17(19(12-15)40(2,35)36)31-18-13-20(27)32-24-22(18)33-25(23(28)29)34(24)21-7-3-4-11-38-21/h8-9,12-14,21,23H,3-7,10-11H2,1-2H3,(H,31,32)
InChIKeyCWZTWEPYEUTXPG-UHFFFAOYSA-N
XLogP6.57
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.12
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine (CID 134456847) is 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is COCCCc1cnc(-c2ccc(Nc3cc(Cl)nc4c3nc(C(F)F)n4C3CCCCO3)c(S(C)(=O)=O)c2)s1.
What is the InChIKey of 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
The InChIKey is CWZTWEPYEUTXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF2N5O4S2/c1-37-10-5-6-16-14-30-26(39-16)15-8-9-17(19(12-15)40(2,35)36)31-18-13-20(27)32-24-22(18)33-25(23(28)29)34(24)21-7-3-4-11-38-21/h8-9,12-14,21,23H,3-7,10-11H2,1-2H3,(H,31,32).
What are the key properties of 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine?
5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine has a molecular weight of 612.12 g/mol, XLogP of 6.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethyl)-N-[4-[5-(3-methoxypropyl)-1,3-thiazol-2-yl]-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 134456847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).