N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide

C27H24ClN5O3 — CID 163223768

About N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide

N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide (PubChem CID 163223768) has the molecular formula C27H24ClN5O3 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide
• PubChem CID: 163223768
• Molecular Formula: C27H24ClN5O3
• Molecular Weight: 501.97 g/mol
• Exact Mass: 501.16
• IUPAC Name: N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide
• SMILES: C=CC(=O)NC1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CC1
• InChI: InChI=1S/C27H24ClN5O3/c1-3-21(34)33-27(11-12-27)10-7-16-15-29-13-8-17(16)23-24(22-19(31-23)9-14-30-26(22)35)32-20-6-4-5-18(28)25(20)36-2/h3-6,8,13,15,31-32H,1,9,11-12,14H2,2H3,(H,30,35)(H,33,34)
• InChIKey: AFOCVIWFLKURAX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.97
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide?

The IUPAC name of N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide (CID 163223768) is N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide.

What is the SMILES notation for N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide?

The canonical SMILES for N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide is C=CC(=O)NC1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CC1.

What is the InChIKey of N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide?

The InChIKey is AFOCVIWFLKURAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3/c1-3-21(34)33-27(11-12-27)10-7-16-15-29-13-8-17(16)23-24(22-19(31-23)9-14-30-26(22)35)32-20-6-4-5-18(28)25(20)36-2/h3-6,8,13,15,31-32H,1,9,11-12,14H2,2H3,(H,30,35)(H,33,34).

What are the key properties of N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide?

N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide has a molecular weight of 501.97 g/mol, XLogP of 3.95, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]cyclopropyl]prop-2-enamide is sourced from PubChem (CID 163223768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).