7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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

C31H26Cl2F3N7O2 — CID 157211247

IUPAC7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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)c(F)c(F)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H26Cl2F3N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-22(34)24(36)23(35)21(33)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3
InChIKeyAWKAEEOHVNMWJC-UHFFFAOYSA-N
MW656.50 g/mol
LogP5.89
Rot. Bonds5

About 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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 157211247) has the molecular formula C31H26Cl2F3N7O2 and a molecular weight of 656.50 g/mol. Its IUPAC name is 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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 CID157211247
Molecular FormulaC31H26Cl2F3N7O2
Molecular Weight656.50 g/mol
Exact Mass655.15
IUPAC Name7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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)c(F)c(F)c4F)c(Cl)cc23)CC1
InChIInChI=1S/C31H26Cl2F3N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-22(34)24(36)23(35)21(33)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3
InChIKeyAWKAEEOHVNMWJC-UHFFFAOYSA-N
XLogP5.89
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.50
LogP ≤ 55.89
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': 'halogenated_ring_2', '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-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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 157211247) is 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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)c(F)c(F)c4F)c(Cl)cc23)CC1.
What is the InChIKey of 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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 AWKAEEOHVNMWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F3N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-22(34)24(36)23(35)21(33)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3.
What are the key properties of 7-(2-amino-3-chloro-4,5,6-trifluorophenyl)-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-chloro-4,5,6-trifluorophenyl)-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 656.50 g/mol, XLogP of 5.89, 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-chloro-4,5,6-trifluorophenyl)-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 157211247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).