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

C19H19F3N6O — CID 59422113

IUPAC2-methyl-1-[2-(1H-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(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C19H19F3N6O/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/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29)
InChIKeyBFFVFGLRIBNDLH-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.06
Rot. Bonds4

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

2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422113) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-methyl-1-[2-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422113
Molecular FormulaC19H19F3N6O
Molecular Weight404.40 g/mol
Exact Mass404.16
IUPAC Name2-methyl-1-[2-(1H-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(-c2c[nH]c3ncccc23)n1
InChIInChI=1S/C19H19F3N6O/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/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29)
InChIKeyBFFVFGLRIBNDLH-UHFFFAOYSA-N
XLogP3.06
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1H-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-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 59422113) is 2-methyl-1-[2-(1H-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-(1H-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-(1H-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(-c2c[nH]c3ncccc23)n1.
What is the InChIKey of 2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is BFFVFGLRIBNDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/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/h2,4-5,7-8,10H,3,6,9,11H2,1H3,(H,23,25)(H,26,29).
What are the key properties of 2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).