4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide

C19H14F3N7O — CID 91458147

IUPAC4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide
SMILESCc1nc(-c2ncccn2)ncc1C(=O)Nn1cc(CC(F)(F)F)c2cccnc21
InChIInChI=1S/C19H14F3N7O/c1-11-14(9-26-16(27-11)15-23-6-3-7-24-15)18(30)28-29-10-12(8-19(20,21)22)13-4-2-5-25-17(13)29/h2-7,9-10H,8H2,1H3,(H,28,30)
InChIKeyRUDWJHHXXZTWBY-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.08
Rot. Bonds4

About 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide

4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide (PubChem CID 91458147) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide
PubChem CID91458147
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide
SMILESCc1nc(-c2ncccn2)ncc1C(=O)Nn1cc(CC(F)(F)F)c2cccnc21
InChIInChI=1S/C19H14F3N7O/c1-11-14(9-26-16(27-11)15-23-6-3-7-24-15)18(30)28-29-10-12(8-19(20,21)22)13-4-2-5-25-17(13)29/h2-7,9-10H,8H2,1H3,(H,28,30)
InChIKeyRUDWJHHXXZTWBY-UHFFFAOYSA-N
XLogP3.08
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide (CID 91458147) is 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide is Cc1nc(-c2ncccn2)ncc1C(=O)Nn1cc(CC(F)(F)F)c2cccnc21.
What is the InChIKey of 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is RUDWJHHXXZTWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N7O/c1-11-14(9-26-16(27-11)15-23-6-3-7-24-15)18(30)28-29-10-12(8-19(20,21)22)13-4-2-5-25-17(13)29/h2-7,9-10H,8H2,1H3,(H,28,30).
What are the key properties of 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide?
4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 413.36 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-pyrimidin-2-yl-N-[3-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91458147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).