7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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

C32H29Cl3FN7O2 — CID 156785231

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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
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)C[C@H]1C
InChIInChI=1S/C32H29Cl3FN7O2/c1-6-23(44)42-10-9-41(14-17(42)5)30-18-11-22(35)28(24-25(36)20(33)12-21(34)26(24)38)40-31(18)43(32(45)19(30)13-37)29-16(4)7-8-39-27(29)15(2)3/h6-8,11-12,15,17H,1,9-10,14,38H2,2-5H3/t17-/m1/s1
InChIKeySKZPLBFYOPPFIH-QGZVFWFLSA-N
MW668.99 g/mol
LogP6.66
Rot. Bonds5

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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

7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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 156785231) has the molecular formula C32H29Cl3FN7O2 and a molecular weight of 668.99 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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile
PubChem CID156785231
Molecular FormulaC32H29Cl3FN7O2
Molecular Weight668.99 g/mol
Exact Mass667.14
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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
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)C[C@H]1C
InChIInChI=1S/C32H29Cl3FN7O2/c1-6-23(44)42-10-9-41(14-17(42)5)30-18-11-22(35)28(24-25(36)20(33)12-21(34)26(24)38)40-31(18)43(32(45)19(30)13-37)29-16(4)7-8-39-27(29)15(2)3/h6-8,11-12,15,17H,1,9-10,14,38H2,2-5H3/t17-/m1/s1
InChIKeySKZPLBFYOPPFIH-QGZVFWFLSA-N
XLogP6.66
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.99
LogP ≤ 56.66
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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 156785231) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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(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-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 SKZPLBFYOPPFIH-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H29Cl3FN7O2/c1-6-23(44)42-10-9-41(14-17(42)5)30-18-11-22(35)28(24-25(36)20(33)12-21(34)26(24)38)40-31(18)43(32(45)19(30)13-37)29-16(4)7-8-39-27(29)15(2)3/h6-8,11-12,15,17H,1,9-10,14,38H2,2-5H3/t17-/m1/s1.
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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile?
7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-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 668.99 g/mol, XLogP of 6.66, 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)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxo-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 156785231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).