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

C21H21F3N6O2 — CID 155253591

IUPAC(3S)-N-[4-methyl-3-[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)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-6-5-16(11-30)32-21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t16-/m0/s1
InChIKeyTYGYQWGSJQOWJD-INIZCTEOSA-N
MW446.43 g/mol
LogP4.18
Rot. Bonds4

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

(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (PubChem CID 155253591) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide
PubChem CID155253591
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name(3S)-N-[4-methyl-3-[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)cnc2n1
InChIInChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-6-5-16(11-30)32-21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t16-/m0/s1
InChIKeyTYGYQWGSJQOWJD-INIZCTEOSA-N
XLogP4.18
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide (CID 155253591) is (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[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)cnc2n1.
What is the InChIKey of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
The InChIKey is TYGYQWGSJQOWJD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12-3-4-15(28-20(31)30-6-5-16(11-30)32-21(22,23)24)8-17(12)13-7-14-10-27-19(25-2)29-18(14)26-9-13/h3-4,7-10,16H,5-6,11H2,1-2H3,(H,28,31)(H,25,26,27,29)/t16-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide?
(3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 155253591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).