(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C22H22F4N6O — CID 155253598

IUPAC(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C22H22F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h6-9,14H,4-5,10H2,1-3H3,(H,30,33)(H,27,28,29,31)/t14-/m0/s1
InChIKeyYZWDVGGJQPLYLI-AWEZNQCLSA-N
MW462.45 g/mol
LogP4.91
Rot. Bonds3

About (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155253598) 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-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID155253598
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1
InChIInChI=1S/C22H22F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h6-9,14H,4-5,10H2,1-3H3,(H,30,33)(H,27,28,29,31)/t14-/m0/s1
InChIKeyYZWDVGGJQPLYLI-AWEZNQCLSA-N
XLogP4.91
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155253598) is (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](C(F)(F)F)C4)c(F)cc3C)c(C)nc2n1.
What is the InChIKey of (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is YZWDVGGJQPLYLI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-11-6-17(23)18(30-21(33)32-5-4-14(10-32)22(24,25)26)8-15(11)16-7-13-9-28-20(27-3)31-19(13)29-12(16)2/h6-9,14H,4-5,10H2,1-3H3,(H,30,33)(H,27,28,29,31)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-N-[2-fluoro-4-methyl-5-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 4.91, 3 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-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).