(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide

C18H17ClF2N6O — CID 24885245

IUPAC(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H17ClF2N6O/c19-10-6-11-12(8-24-16(11)23-7-10)17-22-4-3-15(26-17)27-5-1-2-13(27)18(28)25-9-14(20)21/h3-4,6-8,13-14H,1-2,5,9H2,(H,23,24)(H,25,28)/t13-/m1/s1
InChIKeyPYZXBMRWKWMPGB-CYBMUJFWSA-N
MW406.82 g/mol
LogP3.02
Rot. Bonds5

About (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 24885245) has the molecular formula C18H17ClF2N6O and a molecular weight of 406.82 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
PubChem CID24885245
Molecular FormulaC18H17ClF2N6O
Molecular Weight406.82 g/mol
Exact Mass406.11
IUPAC Name(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
InChIInChI=1S/C18H17ClF2N6O/c19-10-6-11-12(8-24-16(11)23-7-10)17-22-4-3-15(26-17)27-5-1-2-13(27)18(28)25-9-14(20)21/h3-4,6-8,13-14H,1-2,5,9H2,(H,23,24)(H,25,28)/t13-/m1/s1
InChIKeyPYZXBMRWKWMPGB-CYBMUJFWSA-N
XLogP3.02
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide (CID 24885245) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)F)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.
What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is PYZXBMRWKWMPGB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17ClF2N6O/c19-10-6-11-12(8-24-16(11)23-7-10)17-22-4-3-15(26-17)27-5-1-2-13(27)18(28)25-9-14(20)21/h3-4,6-8,13-14H,1-2,5,9H2,(H,23,24)(H,25,28)/t13-/m1/s1.
What are the key properties of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide?
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 406.82 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24885245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).