2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

C20H19ClF3N7O2 — CID 59422355

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H19ClF3N7O2/c1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t14-/m1/s1
InChIKeyHFBXNSNOCKCJLG-CQSZACIVSA-N
MW481.87 g/mol
LogP2.68
Rot. Bonds5

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 59422355) has the molecular formula C20H19ClF3N7O2 and a molecular weight of 481.87 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID59422355
Molecular FormulaC20H19ClF3N7O2
Molecular Weight481.87 g/mol
Exact Mass481.12
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C20H19ClF3N7O2/c1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t14-/m1/s1
InChIKeyHFBXNSNOCKCJLG-CQSZACIVSA-N
XLogP2.68
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.87
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 59422355) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is CNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is HFBXNSNOCKCJLG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H19ClF3N7O2/c1-25-18(32)13-6-15(31-4-2-3-14(31)19(33)28-9-20(22,23)24)30-17(29-13)12-8-27-16-11(12)5-10(21)7-26-16/h5-8,14H,2-4,9H2,1H3,(H,25,32)(H,26,27)(H,28,33)/t14-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 481.87 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-methyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59422355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).