(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide

C19H16ClF2N7O — CID 59422125

IUPAC(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1CC[C@H](C(=O)NCCF)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H16ClF2N7O/c20-10-5-12-13(8-26-16(12)25-7-10)17-27-9-14(22)18(28-17)29-11(6-23)1-2-15(29)19(30)24-4-3-21/h5,7-9,11,15H,1-4H2,(H,24,30)(H,25,26)/t11-,15+/m0/s1
InChIKeyCGUGYHYXKVDQDB-XHDPSFHLSA-N
MW431.83 g/mol
LogP2.76
Rot. Bonds5

About (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide

(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 59422125) has the molecular formula C19H16ClF2N7O and a molecular weight of 431.83 g/mol. Its IUPAC name is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
PubChem CID59422125
Molecular FormulaC19H16ClF2N7O
Molecular Weight431.83 g/mol
Exact Mass431.11
IUPAC Name(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide
SMILESN#C[C@@H]1CC[C@H](C(=O)NCCF)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C19H16ClF2N7O/c20-10-5-12-13(8-26-16(12)25-7-10)17-27-9-14(22)18(28-17)29-11(6-23)1-2-15(29)19(30)24-4-3-21/h5,7-9,11,15H,1-4H2,(H,24,30)(H,25,26)/t11-,15+/m0/s1
InChIKeyCGUGYHYXKVDQDB-XHDPSFHLSA-N
XLogP2.76
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)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,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide (CID 59422125) is (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is N#C[C@@H]1CC[C@H](C(=O)NCCF)N1c1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is CGUGYHYXKVDQDB-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H16ClF2N7O/c20-10-5-12-13(8-26-16(12)25-7-10)17-27-9-14(22)18(28-17)29-11(6-23)1-2-15(29)19(30)24-4-3-21/h5,7-9,11,15H,1-4H2,(H,24,30)(H,25,26)/t11-,15+/m0/s1.
What are the key properties of (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide?
(2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 431.83 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-5-cyano-N-(2-fluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59422125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).