1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one

C28H29ClFN5O2 — CID 137068085

About 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one (PubChem CID 137068085) has the molecular formula C28H29ClFN5O2 and a molecular weight of 522.02 g/mol. Its IUPAC name is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one
• PubChem CID: 137068085
• Molecular Formula: C28H29ClFN5O2
• Molecular Weight: 522.02 g/mol
• Exact Mass: 521.20
• IUPAC Name: 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one
• SMILES: CCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1/N=C1\C=NC(N2CCC(NC)C2)CC1
• InChI: InChI=1S/C28H29ClFN5O2/c1-3-25(36)21-14-32-24-6-4-16(17-11-22(29)28(37)23(30)12-17)10-20(24)27(21)34-18-5-7-26(33-13-18)35-9-8-19(15-35)31-2/h4,6,10-14,19,26,31,37H,3,5,7-9,15H2,1-2H3/b34-18-
• InChIKey: OFOBWWBKEIMHNJ-HQDYHJHZSA-N
• XLogP: 5.55
• TPSA: 90.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.02
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one?

The IUPAC name of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one (CID 137068085) is 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one.

What is the SMILES notation for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one?

The canonical SMILES for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one is CCC(=O)c1cnc2ccc(-c3cc(F)c(O)c(Cl)c3)cc2c1/N=C1\C=NC(N2CCC(NC)C2)CC1.

What is the InChIKey of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one?

The InChIKey is OFOBWWBKEIMHNJ-HQDYHJHZSA-N. The full InChI is InChI=1S/C28H29ClFN5O2/c1-3-25(36)21-14-32-24-6-4-16(17-11-22(29)28(37)23(30)12-17)10-20(24)27(21)34-18-5-7-26(33-13-18)35-9-8-19(15-35)31-2/h4,6,10-14,19,26,31,37H,3,5,7-9,15H2,1-2H3/b34-18-.

What are the key properties of 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one?

1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one has a molecular weight of 522.02 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-chloro-5-fluoro-4-hydroxyphenyl)-4-[[2-[3-(methylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-pyridin-5-ylidene]amino]quinolin-3-yl]propan-1-one is sourced from PubChem (CID 137068085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).