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

C22H23F3N6O2 — CID 155262786

IUPAC(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/C22H23F3N6O2/c1-12-4-5-15(29-21(32)31-7-6-16(11-31)33-22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,16H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30)/t16-/m1/s1
InChIKeyHFPAFWCHHDYICN-MRXNPFEDSA-N
MW460.46 g/mol
LogP4.49
Rot. Bonds4

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

(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (PubChem CID 155262786) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)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-(trifluoromethoxy)pyrrolidine-1-carboxamide
PubChem CID155262786
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/C22H23F3N6O2/c1-12-4-5-15(29-21(32)31-7-6-16(11-31)33-22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,16H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30)/t16-/m1/s1
InChIKeyHFPAFWCHHDYICN-MRXNPFEDSA-N
XLogP4.49
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(trifluoromethoxy)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-(trifluoromethoxy)pyrrolidine-1-carboxamide (CID 155262786) is (3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CC[C@@H](OC(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-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The InChIKey is HFPAFWCHHDYICN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-12-4-5-15(29-21(32)31-7-6-16(11-31)33-22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,16H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30)/t16-/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-(trifluoromethoxy)pyrrolidine-1-carboxamide?
(3R)-N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(trifluoromethoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155262786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).