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

C27H30F3N7O4S — CID 164529666

IUPACN-[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
SMILESCC(=O)NC1CC(n2c(=O)c(-c3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3F)cc3cnc(NCC4CC4)nc32)C1
InChIInChI=1S/C27H30F3N7O4S/c1-14(38)33-18-9-19(10-18)37-25-16(12-32-27(34-25)31-11-15-2-3-15)8-20(26(37)39)23-21(29)4-5-22(24(23)30)35-42(40,41)36-7-6-17(28)13-36/h4-5,8,12,15,17-19,35H,2-3,6-7,9-11,13H2,1H3,(H,33,38)(H,31,32,34)/t17-,18?,19?/m1/s1
InChIKeyBGCHIGOILZTVSA-LMDPOFIKSA-N
MW605.64 g/mol
LogP3.10
Rot. Bonds9

About 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

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 (PubChem CID 164529666) has the molecular formula C27H30F3N7O4S and a molecular weight of 605.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164529666
Molecular FormulaC27H30F3N7O4S
Molecular Weight605.64 g/mol
Exact Mass605.20
IUPAC NameN-[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
SMILESCC(=O)NC1CC(n2c(=O)c(-c3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3F)cc3cnc(NCC4CC4)nc32)C1
InChIInChI=1S/C27H30F3N7O4S/c1-14(38)33-18-9-19(10-18)37-25-16(12-32-27(34-25)31-11-15-2-3-15)8-20(26(37)39)23-21(29)4-5-22(24(23)30)35-42(40,41)36-7-6-17(28)13-36/h4-5,8,12,15,17-19,35H,2-3,6-7,9-11,13H2,1H3,(H,33,38)(H,31,32,34)/t17-,18?,19?/m1/s1
InChIKeyBGCHIGOILZTVSA-LMDPOFIKSA-N
XLogP3.10
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.64
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1CC(n2c(=O)c(-c3c(F)ccc(NS(=O)(=O)N4CC[C@@H](F)C4)c3F)cc3cnc(NCC4CC4)nc32)C1.
What is the InChIKey of 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?
The InChIKey is BGCHIGOILZTVSA-LMDPOFIKSA-N. The full InChI is InChI=1S/C27H30F3N7O4S/c1-14(38)33-18-9-19(10-18)37-25-16(12-32-27(34-25)31-11-15-2-3-15)8-20(26(37)39)23-21(29)4-5-22(24(23)30)35-42(40,41)36-7-6-17(28)13-36/h4-5,8,12,15,17-19,35H,2-3,6-7,9-11,13H2,1H3,(H,33,38)(H,31,32,34)/t17-,18?,19?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 605.64 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).