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

C21H21F3N6O — CID 155253654

IUPACN-[4-methyl-3-[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)cnc2n1
InChIInChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)
InChIKeyUFROUGBKWJOLEG-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.46
Rot. Bonds3

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

N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 155253654) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID155253654
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC NameN-[4-methyl-3-[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)cnc2n1
InChIInChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)
InChIKeyUFROUGBKWJOLEG-UHFFFAOYSA-N
XLogP4.46
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.46
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-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 155253654) is N-[4-methyl-3-[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-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-[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)cnc2n1.
What is the InChIKey of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is UFROUGBKWJOLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-12-3-4-16(28-20(31)30-6-5-15(11-30)21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,15H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29).
What are the key properties of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 430.43 g/mol, XLogP of 4.46, 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-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).