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

C19H17ClN6O — CID 59422414

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

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 59422414) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
• PubChem CID: 59422414
• Molecular Formula: C19H17ClN6O
• Molecular Weight: 380.84 g/mol
• Exact Mass: 380.12
• IUPAC Name: (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide
• SMILES: C#CCNC(=O)[C@H]1CCCN1c1ccnc(-c2c[nH]c3ncc(Cl)cc23)n1
• InChI: InChI=1S/C19H17ClN6O/c1-2-6-22-19(27)15-4-3-8-26(15)16-5-7-21-18(25-16)14-11-24-17-13(14)9-12(20)10-23-17/h1,5,7,9-11,15H,3-4,6,8H2,(H,22,27)(H,23,24)/t15-/m1/s1
• InChIKey: NOFJWVXWQUNVJC-OAHLLOKOSA-N
• XLogP: 2.39
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.84
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-prop-2-ynylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 59422414) is (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-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-prop-2-ynylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCNC(=O)[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-prop-2-ynylpyrrolidine-2-carboxamide?

The InChIKey is NOFJWVXWQUNVJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-2-6-22-19(27)15-4-3-8-26(15)16-5-7-21-18(25-16)14-11-24-17-13(14)9-12(20)10-23-17/h1,5,7,9-11,15H,3-4,6,8H2,(H,22,27)(H,23,24)/t15-/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-prop-2-ynylpyrrolidine-2-carboxamide?

(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 380.84 g/mol, XLogP of 2.39, 4 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-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59422414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).