(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C22H22F4N6O — CID 155253643

IUPAC(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C22H22F4N6O/c1-12-5-17(23)18(30-21(33)32-4-3-13(11-32)8-22(24,25)26)7-16(12)14-6-15-10-29-20(27-2)31-19(15)28-9-14/h5-7,9-10,13H,3-4,8,11H2,1-2H3,(H,30,33)(H,27,28,29,31)/t13-/m0/s1
InChIKeySNOHGBMJUGSZAJ-ZDUSSCGKSA-N
MW462.45 g/mol
LogP4.99
Rot. Bonds4

About (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155253643) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155253643
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)c(F)cc3C)cnc2n1
InChIInChI=1S/C22H22F4N6O/c1-12-5-17(23)18(30-21(33)32-4-3-13(11-32)8-22(24,25)26)7-16(12)14-6-15-10-29-20(27-2)31-19(15)28-9-14/h5-7,9-10,13H,3-4,8,11H2,1-2H3,(H,30,33)(H,27,28,29,31)/t13-/m0/s1
InChIKeySNOHGBMJUGSZAJ-ZDUSSCGKSA-N
XLogP4.99
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155253643) is (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](CC(F)(F)F)C4)c(F)cc3C)cnc2n1.
What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is SNOHGBMJUGSZAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-12-5-17(23)18(30-21(33)32-4-3-13(11-32)8-22(24,25)26)7-16(12)14-6-15-10-29-20(27-2)31-19(15)28-9-14/h5-7,9-10,13H,3-4,8,11H2,1-2H3,(H,30,33)(H,27,28,29,31)/t13-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-fluoro-4-methyl-5-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).