7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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

C33H31Cl3FN7O2 — CID 156785271

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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
SMILESC=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C33H31Cl3FN7O2/c1-7-24(45)43-17(5)13-42(14-18(43)6)31-19-10-23(36)29(25-26(37)21(34)11-22(35)27(25)39)41-32(19)44(33(46)20(31)12-38)30-16(4)8-9-40-28(30)15(2)3/h7-11,15,17-18H,1,13-14,39H2,2-6H3/t17-,18+
InChIKeyWRUSEXGILYGCCV-HDICACEKSA-N
MW683.02 g/mol
LogP7.04
Rot. Bonds5

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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

7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 156785271) has the molecular formula C33H31Cl3FN7O2 and a molecular weight of 683.02 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 CID156785271
Molecular FormulaC33H31Cl3FN7O2
Molecular Weight683.02 g/mol
Exact Mass681.16
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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
SMILESC=CC(=O)N1[C@H](C)CN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C33H31Cl3FN7O2/c1-7-24(45)43-17(5)13-42(14-18(43)6)31-19-10-23(36)29(25-26(37)21(34)11-22(35)27(25)39)41-32(19)44(33(46)20(31)12-38)30-16(4)8-9-40-28(30)15(2)3/h7-11,15,17-18H,1,13-14,39H2,2-6H3/t17-,18+
InChIKeyWRUSEXGILYGCCV-HDICACEKSA-N
XLogP7.04
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.02
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 156785271) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)C[C@@H]1C.
What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 WRUSEXGILYGCCV-HDICACEKSA-N. The full InChI is InChI=1S/C33H31Cl3FN7O2/c1-7-24(45)43-17(5)13-42(14-18(43)6)31-19-10-23(36)29(25-26(37)21(34)11-22(35)27(25)39)41-32(19)44(33(46)20(31)12-38)30-16(4)8-9-40-28(30)15(2)3/h7-11,15,17-18H,1,13-14,39H2,2-6H3/t17-,18+.
What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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?
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 683.02 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S,5R)-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 156785271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).