6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

C23H23ClN6O5S — CID 169269622

IUPAC6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cn(C)nn3)c(C)c(=O)c2c1
InChIInChI=1S/C23H23ClN6O5S/c1-11-8-14(13(3)25-16-6-7-18(24)26-19(16)23(32)28-36(5,33)34)22-15(9-11)20(31)12(2)21(35-22)17-10-30(4)29-27-17/h6-10,13,25H,1-5H3,(H,28,32)/t13-/m1/s1
InChIKeyMPSUDIKMLYUZBU-CYBMUJFWSA-N
MW530.99 g/mol
LogP3.12
Rot. Bonds6

About 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide

6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (PubChem CID 169269622) has the molecular formula C23H23ClN6O5S and a molecular weight of 530.99 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
PubChem CID169269622
Molecular FormulaC23H23ClN6O5S
Molecular Weight530.99 g/mol
Exact Mass530.11
IUPAC Name6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cn(C)nn3)c(C)c(=O)c2c1
InChIInChI=1S/C23H23ClN6O5S/c1-11-8-14(13(3)25-16-6-7-18(24)26-19(16)23(32)28-36(5,33)34)22-15(9-11)20(31)12(2)21(35-22)17-10-30(4)29-27-17/h6-10,13,25H,1-5H3,(H,28,32)/t13-/m1/s1
InChIKeyMPSUDIKMLYUZBU-CYBMUJFWSA-N
XLogP3.12
TPSA149.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.99
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide (CID 169269622) is 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)NS(C)(=O)=O)c2oc(-c3cn(C)nn3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
The InChIKey is MPSUDIKMLYUZBU-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23ClN6O5S/c1-11-8-14(13(3)25-16-6-7-18(24)26-19(16)23(32)28-36(5,33)34)22-15(9-11)20(31)12(2)21(35-22)17-10-30(4)29-27-17/h6-10,13,25H,1-5H3,(H,28,32)/t13-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide?
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide has a molecular weight of 530.99 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methyltriazol-4-yl)-4-oxochromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide is sourced from PubChem (CID 169269622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).