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

C18H18ClN7O — CID 161445048

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen (PubChem CID 161445048) has the molecular formula C18H18ClN7O and a molecular weight of 383.84 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• PubChem CID: 161445048
• Molecular Formula: C18H18ClN7O
• Molecular Weight: 383.84 g/mol
• Exact Mass: 383.13
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen
• SMILES: N#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H]
• InChI: InChI=1S/C18H16ClN7O.H2/c19-11-8-12-13(10-24-16(12)23-9-11)17-21-5-3-15(25-17)26-7-1-2-14(26)18(27)22-6-4-20;/h3,5,8-10,14H,1-2,6-7H2,(H,22,27)(H,23,24);1H/t14-;/m1./s1
• InChIKey: VZTZPWYDGHRRAJ-PFEQFJNWSA-N
• XLogP: 2.53
• TPSA: 110.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.84
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen (CID 161445048) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen.

What is the SMILES notation for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen is N#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1.[H][H].

What is the InChIKey of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

The InChIKey is VZTZPWYDGHRRAJ-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H16ClN7O.H2/c19-11-8-12-13(10-24-16(12)23-9-11)17-21-5-3-15(25-17)26-7-1-2-14(26)18(27)22-6-4-20;/h3,5,8-10,14H,1-2,6-7H2,(H,22,27)(H,23,24);1H/t14-;/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-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen?

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen has a molecular weight of 383.84 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(cyanomethyl)pyrrolidine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161445048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).