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

C22H23F3N6O — CID 155253677

IUPACN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/C22H23F3N6O/c1-12-4-5-16(29-21(32)31-7-6-15(11-31)22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30)
InChIKeyBFYSKONCOVDQDQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.77
Rot. Bonds3

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

N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155253677) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID155253677
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC NameN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)c(C)nc2n1
InChIInChI=1S/C22H23F3N6O/c1-12-4-5-16(29-21(32)31-7-6-15(11-31)22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30)
InChIKeyBFYSKONCOVDQDQ-UHFFFAOYSA-N
XLogP4.77
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155253677) is N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)N4CCC(C(F)(F)F)C4)ccc3C)c(C)nc2n1.
What is the InChIKey of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is BFYSKONCOVDQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c1-12-4-5-16(29-21(32)31-7-6-15(11-31)22(23,24)25)9-17(12)18-8-14-10-27-20(26-3)30-19(14)28-13(18)2/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,29,32)(H,26,27,28,30).
What are the key properties of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).