N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide

C27H32ClN5O6S — CID 170418449

IUPACN-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(O)NS(C)(=O)=O)c2oc(-c3cnn(CC(C)(C)O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H32ClN5O6S/c1-14-9-18(16(3)30-20-7-8-21(28)31-22(20)26(35)32-40(6,37)38)25-19(10-14)23(34)15(2)24(39-25)17-11-29-33(12-17)13-27(4,5)36/h7-12,16,26,30,32,35-36H,13H2,1-6H3/t16-,26?/m1/s1
InChIKeySZLLNIAPJCCTIV-DIERRCTGSA-N
MW590.10 g/mol
LogP3.81
Rot. Bonds9

About N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide

N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide (PubChem CID 170418449) has the molecular formula C27H32ClN5O6S and a molecular weight of 590.10 g/mol. Its IUPAC name is N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide
PubChem CID170418449
Molecular FormulaC27H32ClN5O6S
Molecular Weight590.10 g/mol
Exact Mass589.18
IUPAC NameN-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(O)NS(C)(=O)=O)c2oc(-c3cnn(CC(C)(C)O)c3)c(C)c(=O)c2c1
InChIInChI=1S/C27H32ClN5O6S/c1-14-9-18(16(3)30-20-7-8-21(28)31-22(20)26(35)32-40(6,37)38)25-19(10-14)23(34)15(2)24(39-25)17-11-29-33(12-17)13-27(4,5)36/h7-12,16,26,30,32,35-36H,13H2,1-6H3/t16-,26?/m1/s1
InChIKeySZLLNIAPJCCTIV-DIERRCTGSA-N
XLogP3.81
TPSA159.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.10
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 170414116
6-chloro-3-[[(1R)-1-[2-[1-(difluoromethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169269345
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269012
3-[[(1R)-1-[2-(3-tert-butylphenyl)-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-6-chloro-N-methylsulfonylpyridine-2-carboxamide
CID 174170791
6-chloro-3-[[(1R)-1-[3-methyl-2-(1-methylpyrazol-4-yl)-4-oxo-6-(trifluoromethyl)chromen-8-yl]ethyl]amino]-N-methylsulfonylpyridine-2-carboxamide
CID 169269472
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
3,6-dimethyl-2-(1-methylpyrazol-4-yl)-8-[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]chromen-4-one
CID 169269993
5-[8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-4-oxochromen-2-yl]-1H-pyridin-2-one
CID 169269679
3-[6-chloro-3-[[(1R)-1-[2-[1-(1,1-difluoroethyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 174170741
3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-6-fluoro-N-methylsulfonylpyridine-2-carboxamide
CID 174210497
6-chloro-3-[1-[3,6-dimethyl-2-(1-methylpyrazol-4-yl)-4-oxochromen-8-yl]ethylamino]-N-pyridin-2-ylsulfonylpyridine-2-carboxamide
CID 174201928
6-chloro-3-[1-[3,6-dimethyl-4-oxo-2-(1H-pyrazol-4-yl)chromen-8-yl]ethylamino]pyridine-2-carboxylic acid
CID 174167403

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide?
The IUPAC name of N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide (CID 170418449) is N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide.
What is the SMILES notation for N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide?
The canonical SMILES for N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(O)NS(C)(=O)=O)c2oc(-c3cnn(CC(C)(C)O)c3)c(C)c(=O)c2c1.
What is the InChIKey of N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide?
The InChIKey is SZLLNIAPJCCTIV-DIERRCTGSA-N. The full InChI is InChI=1S/C27H32ClN5O6S/c1-14-9-18(16(3)30-20-7-8-21(28)31-22(20)26(35)32-40(6,37)38)25-19(10-14)23(34)15(2)24(39-25)17-11-29-33(12-17)13-27(4,5)36/h7-12,16,26,30,32,35-36H,13H2,1-6H3/t16-,26?/m1/s1.
What are the key properties of N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide?
N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide has a molecular weight of 590.10 g/mol, XLogP of 3.81, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-3-[[(1R)-1-[2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-3,6-dimethyl-4-oxochromen-8-yl]ethyl]amino]-2-pyridinyl]-hydroxymethyl]methanesulfonamide is sourced from PubChem (CID 170418449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).