(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C31H32F3N7O4S — CID 164529600

IUPAC(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCC(=O)N1CCc2ccc(CCNc3ncc4cc(-c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c(=O)n(C)c4n3)cc2C1
InChIInChI=1S/C31H32F3N7O4S/c1-18(42)40-11-8-20-4-3-19(13-22(20)16-40)7-10-35-31-36-15-21-14-24(30(43)39(2)29(21)37-31)27-25(33)5-6-26(28(27)34)38-46(44,45)41-12-9-23(32)17-41/h3-6,13-15,23,38H,7-12,16-17H2,1-2H3,(H,35,36,37)/t23-/m1/s1
InChIKeyGLIARJRBMBWRBU-HSZRJFAPSA-N
MW655.70 g/mol
LogP3.53
Rot. Bonds8

About (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 164529600) has the molecular formula C31H32F3N7O4S and a molecular weight of 655.70 g/mol. Its IUPAC name is (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID164529600
Molecular FormulaC31H32F3N7O4S
Molecular Weight655.70 g/mol
Exact Mass655.22
IUPAC Name(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILESCC(=O)N1CCc2ccc(CCNc3ncc4cc(-c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c(=O)n(C)c4n3)cc2C1
InChIInChI=1S/C31H32F3N7O4S/c1-18(42)40-11-8-20-4-3-19(13-22(20)16-40)7-10-35-31-36-15-21-14-24(30(43)39(2)29(21)37-31)27-25(33)5-6-26(28(27)34)38-46(44,45)41-12-9-23(32)17-41/h3-6,13-15,23,38H,7-12,16-17H2,1-2H3,(H,35,36,37)/t23-/m1/s1
InChIKeyGLIARJRBMBWRBU-HSZRJFAPSA-N
XLogP3.53
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.70
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide with MolForge

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Related Compounds

tert-butyl 7-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167122151
N-[[4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]acetamide
CID 164529707
N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291172
tert-butyl N-[[3-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]phenyl]methyl]-N-methylcarbamate
CID 164529626
N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 169291191
tert-butyl N-[3-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]propyl]-N-methylcarbamate
CID 169291173
tert-butyl 4-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
CID 164529646
tert-butyl N-[2-[2-[2-[[6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 164529616
(3R)-N-[2,4-difluoro-3-[2-[[(1R)-3-iminocyclopentyl]amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-fluoropyrrolidine-1-sulfonamide
CID 164529714
N-[3-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclobutyl]acetamide
CID 164529666
tert-butyl N-[2-[2-[2-[2-(cyclopropylmethylamino)-6-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfonylamino]phenyl]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethoxy]ethoxy]ethyl]carbamate
CID 164529662
N-[3-[8-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-(cyclopropylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide;hydrochloride
CID 169291200

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The IUPAC name of (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 164529600) is (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.
What is the SMILES notation for (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The canonical SMILES for (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CC(=O)N1CCc2ccc(CCNc3ncc4cc(-c5c(F)ccc(NS(=O)(=O)N6CC[C@@H](F)C6)c5F)c(=O)n(C)c4n3)cc2C1.
What is the InChIKey of (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
The InChIKey is GLIARJRBMBWRBU-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H32F3N7O4S/c1-18(42)40-11-8-20-4-3-19(13-22(20)16-40)7-10-35-31-36-15-21-14-24(30(43)39(2)29(21)37-31)27-25(33)5-6-26(28(27)34)38-46(44,45)41-12-9-23(32)17-41/h3-6,13-15,23,38H,7-12,16-17H2,1-2H3,(H,35,36,37)/t23-/m1/s1.
What are the key properties of (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?
(3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 655.70 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[2-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 164529600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).