(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

C46H48F6N10O4 — CID 161241396

IUPAC(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/2C23H24F3N5O2/c2*1-4-20-27-11-15-9-19(14(3)28-21(15)30-20)18-10-16(6-5-13(18)2)29-22(32)31-8-7-17(12-31)33-23(24,25)26/h2*5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,29,32)/t2*17-/m10/s1
InChIKeyVAAZSPCUMQGMHV-QAOGLABXSA-N
MW918.94 g/mol
LogP10.03
Rot. Bonds8

About (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide

(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (PubChem CID 161241396) has the molecular formula C46H48F6N10O4 and a molecular weight of 918.94 g/mol. Its IUPAC name is (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
PubChem CID161241396
Molecular FormulaC46H48F6N10O4
Molecular Weight918.94 g/mol
Exact Mass918.38
IUPAC Name(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCCc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/2C23H24F3N5O2/c2*1-4-20-27-11-15-9-19(14(3)28-21(15)30-20)18-10-16(6-5-13(18)2)29-22(32)31-8-7-17(12-31)33-23(24,25)26/h2*5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,29,32)/t2*17-/m10/s1
InChIKeyVAAZSPCUMQGMHV-QAOGLABXSA-N
XLogP10.03
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (CID 161241396) is (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1.CCc1ncc2cc(-c3cc(NC(=O)N4CC[C@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1.
What is the InChIKey of (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The InChIKey is VAAZSPCUMQGMHV-QAOGLABXSA-N. The full InChI is InChI=1S/2C23H24F3N5O2/c2*1-4-20-27-11-15-9-19(14(3)28-21(15)30-20)18-10-16(6-5-13(18)2)29-22(32)31-8-7-17(12-31)33-23(24,25)26/h2*5-6,9-11,17H,4,7-8,12H2,1-3H3,(H,29,32)/t2*17-/m10/s1.
What are the key properties of (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
(3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide has a molecular weight of 918.94 g/mol, XLogP of 10.03, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide;(3S)-N-[3-(2-ethyl-7-methylpyrido[2,3-d]pyrimidin-6-yl)-4-methylphenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 161241396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).