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

C29H29ClN6O3 — CID 163223994

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

N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide (PubChem CID 163223994) has the molecular formula C29H29ClN6O3 and a molecular weight of 545.04 g/mol. Its IUPAC name is N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
• PubChem CID: 163223994
• Molecular Formula: C29H29ClN6O3
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.20
• IUPAC Name: N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@]1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CCN(C)C1
• InChI: InChI=1S/C29H29ClN6O3/c1-4-23(37)35-29(12-15-36(2)17-29)11-8-18-16-31-13-9-19(18)25-26(24-21(33-25)10-14-32-28(24)38)34-22-7-5-6-20(30)27(22)39-3/h4-7,9,13,16,33-34H,1,10,12,14-15,17H2,2-3H3,(H,32,38)(H,35,37)/t29-/m1/s1
• InChIKey: VAVATRDEDSMRCD-GDLZYMKVSA-N
• XLogP: 3.50
• TPSA: 111.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide (CID 163223994) is N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide is C=CC(=O)N[C@]1(C#Cc2cnccc2-c2[nH]c3c(c2Nc2cccc(Cl)c2OC)C(=O)NCC3)CCN(C)C1.

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

The InChIKey is VAVATRDEDSMRCD-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H29ClN6O3/c1-4-23(37)35-29(12-15-36(2)17-29)11-8-18-16-31-13-9-19(18)25-26(24-21(33-25)10-14-32-28(24)38)34-22-7-5-6-20(30)27(22)39-3/h4-7,9,13,16,33-34H,1,10,12,14-15,17H2,2-3H3,(H,32,38)(H,35,37)/t29-/m1/s1.

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

N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide has a molecular weight of 545.04 g/mol, XLogP of 3.50, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-[2-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]ethynyl]-1-methylpyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 163223994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).