7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C31H27Cl3FN7O2 — CID 156785232

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3
InChIKeyIBNSEKBMYPAXNN-UHFFFAOYSA-N
MW654.96 g/mol
LogP6.27
Rot. Bonds5

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 156785232) has the molecular formula C31H27Cl3FN7O2 and a molecular weight of 654.96 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
PubChem CID156785232
Molecular FormulaC31H27Cl3FN7O2
Molecular Weight654.96 g/mol
Exact Mass653.13
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3
InChIKeyIBNSEKBMYPAXNN-UHFFFAOYSA-N
XLogP6.27
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.96
LogP ≤ 56.27
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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 156785232) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(Cl)cc23)CC1.
What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The InChIKey is IBNSEKBMYPAXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3FN7O2/c1-5-22(43)40-8-10-41(11-9-40)29-17-12-21(34)27(23-24(35)19(32)13-20(33)25(23)37)39-30(17)42(31(44)18(29)14-36)28-16(4)6-7-38-26(28)15(2)3/h5-7,12-13,15H,1,8-11,37H2,2-4H3.
What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 654.96 g/mol, XLogP of 6.27, 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-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 156785232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).