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

C33H29Cl3F2N6O3 — CID 158592450

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

6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 158592450) has the molecular formula C33H29Cl3F2N6O3 and a molecular weight of 701.99 g/mol. Its IUPAC name is 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 158592450
• Molecular Formula: C33H29Cl3F2N6O3
• Molecular Weight: 701.99 g/mol
• Exact Mass: 700.13
• IUPAC Name: 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@@H]1C
• InChI: InChI=1S/C33H29Cl3F2N6O3/c1-7-21(45)43-16(5)12-42(13-17(43)6)30-18-10-20(34)28(22-23(35)24(36)25(37)26(38)31(22)46)41-32(18)44(33(47)19(30)11-39)29-15(4)8-9-40-27(29)14(2)3/h7-10,14,16-17,46H,1,12-13H2,2-6H3/t16-,17+
• InChIKey: DUYXAHMTMBKQTM-CALCHBBNSA-N
• XLogP: 7.31
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.99
LogP ≤ 5	7.31
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-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 158592450) is 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile.

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

The canonical SMILES for 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)c(F)c(F)c(Cl)c4Cl)c(Cl)cc23)C[C@@H]1C.

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

The InChIKey is DUYXAHMTMBKQTM-CALCHBBNSA-N. The full InChI is InChI=1S/C33H29Cl3F2N6O3/c1-7-21(45)43-16(5)12-42(13-17(43)6)30-18-10-20(34)28(22-23(35)24(36)25(37)26(38)31(22)46)41-32(18)44(33(47)19(30)11-39)29-15(4)8-9-40-27(29)14(2)3/h7-10,14,16-17,46H,1,12-13H2,2-6H3/t16-,17+.

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

6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile has a molecular weight of 701.99 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(2,3-dichloro-4,5-difluoro-6-hydroxyphenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 158592450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).