2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C19H23F3N6O — CID 71267192

IUPAC2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(C2CN=C3NCCC=C32)n1
InChIInChI=1S/C19H23F3N6O/c1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H,23,25)(H,26,29)
InChIKeyZGGVILWMLBEWRD-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.93
Rot. Bonds4

About 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 71267192) has the molecular formula C19H23F3N6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID71267192
Molecular FormulaC19H23F3N6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(C2CN=C3NCCC=C32)n1
InChIInChI=1S/C19H23F3N6O/c1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H,23,25)(H,26,29)
InChIKeyZGGVILWMLBEWRD-UHFFFAOYSA-N
XLogP1.93
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 71267192) is 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is CC1(C(=O)NCC(F)(F)F)CCCN1c1ccnc(C2CN=C3NCCC=C32)n1.
What is the InChIKey of 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is ZGGVILWMLBEWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O/c1-18(17(29)26-11-19(20,21)22)6-3-9-28(18)14-5-8-24-16(27-14)13-10-25-15-12(13)4-2-7-23-15/h4-5,8,13H,2-3,6-7,9-11H2,1H3,(H,23,25)(H,26,29).
What are the key properties of 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 408.43 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3,5,6,7-tetrahydro-2H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71267192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).