(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C23H25F3N6O — CID 155253660

IUPAC(3R)-N-[4-methyl-3-[7-methyl-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)ccc3C)c(C)nc2n1
InChIInChI=1S/C23H25F3N6O/c1-13-4-5-17(30-22(33)32-7-6-15(12-32)10-23(24,25)26)9-18(13)19-8-16-11-28-21(27-3)31-20(16)29-14(19)2/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,30,33)(H,27,28,29,31)/t15-/m1/s1
InChIKeyDHBFUOOQSNUXBV-OAHLLOKOSA-N
MW458.49 g/mol
LogP5.16
Rot. Bonds4

About (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 155253660) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
PubChem CID155253660
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name(3R)-N-[4-methyl-3-[7-methyl-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)ccc3C)c(C)nc2n1
InChIInChI=1S/C23H25F3N6O/c1-13-4-5-17(30-22(33)32-7-6-15(12-32)10-23(24,25)26)9-18(13)19-8-16-11-28-21(27-3)31-20(16)29-14(19)2/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,30,33)(H,27,28,29,31)/t15-/m1/s1
InChIKeyDHBFUOOQSNUXBV-OAHLLOKOSA-N
XLogP5.16
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.49
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[4-methyl-3-[7-methyl-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 (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 155253660) is (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[4-methyl-3-[7-methyl-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)ccc3C)c(C)nc2n1.
What is the InChIKey of (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
The InChIKey is DHBFUOOQSNUXBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-13-4-5-17(30-22(33)32-7-6-15(12-32)10-23(24,25)26)9-18(13)19-8-16-11-28-21(27-3)31-20(16)29-14(19)2/h4-5,8-9,11,15H,6-7,10,12H2,1-3H3,(H,30,33)(H,27,28,29,31)/t15-/m1/s1.
What are the key properties of (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?
(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).