N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

C55H51F4N11O9 — CID 154940138

About N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (PubChem CID 154940138) has the molecular formula C55H51F4N11O9 and a molecular weight of 1086.07 g/mol. Its IUPAC name is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• PubChem CID: 154940138
• Molecular Formula: C55H51F4N11O9
• Molecular Weight: 1086.07 g/mol
• Exact Mass: 1085.38
• IUPAC Name: N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NC)c(C(=O)c3c(F)c(OC)c(C4CC4Nc4cc5cc(NC6COCCC6NC(=O)C=C)ncc5nc4C(=O)c4c(F)c(OC)cc(OC)c4F)c(OC)c3F)nc2cn1
• InChI: InChI=1S/C55H51F4N11O9/c1-9-40(71)66-28-11-12-79-23-35(28)65-38-15-26-14-31(51(69-33(26)21-62-38)52(73)43-45(56)36(75-5)18-37(76-6)46(43)57)64-29-17-27(29)42-54(77-7)47(58)44(48(59)55(42)78-8)53(74)50-30(60-4)13-25-16-39(63-22-32(25)68-50)70-49-24(3)19-61-20-34(49)67-41(72)10-2/h9-10,13-16,18-22,27-29,35,60,64H,1-2,11-12,17,23H2,3-8H3,(H,62,65)(H,66,71)(H,67,72)(H,61,63,70)
• InChIKey: BDRDTBLNCTYHIR-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 251.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1086.07
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The IUPAC name of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide (CID 154940138) is N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is C=CC(=O)Nc1cncc(C)c1Nc1cc2cc(NC)c(C(=O)c3c(F)c(OC)c(C4CC4Nc4cc5cc(NC6COCCC6NC(=O)C=C)ncc5nc4C(=O)c4c(F)c(OC)cc(OC)c4F)c(OC)c3F)nc2cn1.

What is the InChIKey of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

The InChIKey is BDRDTBLNCTYHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51F4N11O9/c1-9-40(71)66-28-11-12-79-23-35(28)65-38-15-26-14-31(51(69-33(26)21-62-38)52(73)43-45(56)36(75-5)18-37(76-6)46(43)57)64-29-17-27(29)42-54(77-7)47(58)44(48(59)55(42)78-8)53(74)50-30(60-4)13-25-16-39(63-22-32(25)68-50)70-49-24(3)19-61-20-34(49)67-41(72)10-2/h9-10,13-16,18-22,27-29,35,60,64H,1-2,11-12,17,23H2,3-8H3,(H,62,65)(H,66,71)(H,67,72)(H,61,63,70).

What are the key properties of N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide?

N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide has a molecular weight of 1086.07 g/mol, XLogP of 8.08, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(2,6-difluoro-3,5-dimethoxybenzoyl)-3-[[2-[3,5-difluoro-2,6-dimethoxy-4-[3-(methylamino)-6-[[3-methyl-5-(prop-2-enoylamino)-4-pyridinyl]amino]-1,7-naphthyridine-2-carbonyl]phenyl]cyclopropyl]amino]-1,7-naphthyridin-6-yl]amino]oxan-4-yl]prop-2-enamide is sourced from PubChem (CID 154940138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).