6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

C32H27Cl3F2N6O3 — CID 160603671

About 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile

6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 160603671) has the molecular formula C32H27Cl3F2N6O3 and a molecular weight of 687.96 g/mol. Its IUPAC name is 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 160603671
• Molecular Formula: C32H27Cl3F2N6O3
• Molecular Weight: 687.96 g/mol
• Exact Mass: 686.12
• IUPAC Name: 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(Cl)c(Cl)c(F)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H27Cl3F2N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-24(36)25(37)22(34)23(35)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t16-/m1/s1
• InChIKey: MQAAVLWRFJPRIT-MRXNPFEDSA-N
• XLogP: 6.92
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.96
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 160603671) is 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(Cl)c(Cl)c(F)c4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

The InChIKey is MQAAVLWRFJPRIT-MRXNPFEDSA-N. The full InChI is InChI=1S/C32H27Cl3F2N6O3/c1-6-20(44)42-10-9-41(13-16(42)5)29-17-11-19(33)27(21-24(36)25(37)22(34)23(35)30(21)45)40-31(17)43(32(46)18(29)12-38)28-15(4)7-8-39-26(28)14(2)3/h6-8,11,14,16,45H,1,9-10,13H2,2-5H3/t16-/m1/s1.

What are the key properties of 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?

6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 687.96 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(4,5-dichloro-2,3-difluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 160603671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).