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

C21H21ClF3N7O2 — CID 59422324

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C21H21ClF3N7O2/c1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17/h6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34)/t15-/m1/s1
InChIKeyIDWIISBRXPZODF-OAHLLOKOSA-N
MW495.89 g/mol
LogP3.07
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 59422324) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
PubChem CID59422324
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide
SMILESCCNC(=O)c1cc(N2CCC[C@@H]2C(=O)NCC(F)(F)F)nc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C21H21ClF3N7O2/c1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17/h6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34)/t15-/m1/s1
InChIKeyIDWIISBRXPZODF-OAHLLOKOSA-N
XLogP3.07
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-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-ethyl-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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide (CID 59422324) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-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-ethyl-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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is CCNC(=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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is IDWIISBRXPZODF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-2-26-19(33)14-7-16(32-5-3-4-15(32)20(34)29-10-21(23,24)25)31-18(30-14)13-9-28-17-12(13)6-11(22)8-27-17/h6-9,15H,2-5,10H2,1H3,(H,26,33)(H,27,28)(H,29,34)/t15-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-ethyl-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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 3.07, 6 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-ethyl-6-[(2R)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 59422324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).