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

C27H23ClF3N5O3 — CID 163224219

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

N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide (PubChem CID 163224219) has the molecular formula C27H23ClF3N5O3 and a molecular weight of 557.96 g/mol. Its IUPAC name is N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide
• PubChem CID: 163224219
• Molecular Formula: C27H23ClF3N5O3
• Molecular Weight: 557.96 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide
• SMILES: C=CC(=O)N[C@@](C)(C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2)C(F)(F)F
• InChI: InChI=1S/C27H23ClF3N5O3/c1-4-20(37)36-26(2,27(29,30)31)11-8-15-14-32-12-9-16(15)22-23(21-18(34-22)10-13-33-25(21)38)35-19-7-5-6-17(28)24(19)39-3/h4-7,9,12,14,34-35H,1,10,13H2,2-3H3,(H,33,38)(H,36,37)/t26-/m0/s1
• InChIKey: ZPFQAMYYXUSMST-SANMLTNESA-N
• XLogP: 4.74
• TPSA: 108.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.96
LogP ≤ 5	4.74
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-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide?

The IUPAC name of N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide (CID 163224219) is N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide.

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

The canonical SMILES for N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide is C=CC(=O)N[C@@](C)(C#Cc1cnccc1-c1[nH]c2c(c1Nc1cccc(Cl)c1OC)C(=O)NCC2)C(F)(F)F.

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

The InChIKey is ZPFQAMYYXUSMST-SANMLTNESA-N. The full InChI is InChI=1S/C27H23ClF3N5O3/c1-4-20(37)36-26(2,27(29,30)31)11-8-15-14-32-12-9-16(15)22-23(21-18(34-22)10-13-33-25(21)38)35-19-7-5-6-17(28)24(19)39-3/h4-7,9,12,14,34-35H,1,10,13H2,2-3H3,(H,33,38)(H,36,37)/t26-/m0/s1.

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

N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide has a molecular weight of 557.96 g/mol, XLogP of 4.74, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]-1,1,1-trifluoro-2-methylbut-3-yn-2-yl]prop-2-enamide is sourced from PubChem (CID 163224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).