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

C33H28Cl3FN8O2 — CID 156785279

IUPAC7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)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]1CC#N
InChIInChI=1S/C33H28Cl3FN8O2/c1-5-24(46)44-11-10-43(15-18(44)6-8-38)31-19-12-23(36)29(25-26(37)21(34)13-22(35)27(25)40)42-32(19)45(33(47)20(31)14-39)30-17(4)7-9-41-28(30)16(2)3/h5,7,9,12-13,16,18H,1,6,10-11,15,40H2,2-4H3/t18-/m0/s1
InChIKeyUAMGUBVJXVAZNT-SFHVURJKSA-N
MW694.00 g/mol
LogP6.55
Rot. Bonds6

About 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (PubChem CID 156785279) has the molecular formula C33H28Cl3FN8O2 and a molecular weight of 694.00 g/mol. Its IUPAC name is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile
PubChem CID156785279
Molecular FormulaC33H28Cl3FN8O2
Molecular Weight694.00 g/mol
Exact Mass692.14
IUPAC Name7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)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]1CC#N
InChIInChI=1S/C33H28Cl3FN8O2/c1-5-24(46)44-11-10-43(15-18(44)6-8-38)31-19-12-23(36)29(25-26(37)21(34)13-22(35)27(25)40)42-32(19)45(33(47)20(31)14-39)30-17(4)7-9-41-28(30)16(2)3/h5,7,9,12-13,16,18H,1,6,10-11,15,40H2,2-4H3/t18-/m0/s1
InChIKeyUAMGUBVJXVAZNT-SFHVURJKSA-N
XLogP6.55
TPSA144.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.00
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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)-3-(cyanomethyl)-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)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carbonitrile (CID 156785279) is 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)-3-(cyanomethyl)-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)-3-(cyanomethyl)-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)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]1CC#N.
What is the InChIKey of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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 UAMGUBVJXVAZNT-SFHVURJKSA-N. The full InChI is InChI=1S/C33H28Cl3FN8O2/c1-5-24(46)44-11-10-43(15-18(44)6-8-38)31-19-12-23(36)29(25-26(37)21(34)13-22(35)27(25)40)42-32(19)45(33(47)20(31)14-39)30-17(4)7-9-41-28(30)16(2)3/h5,7,9,12-13,16,18H,1,6,10-11,15,40H2,2-4H3/t18-/m0/s1.
What are the key properties of 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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)-3-(cyanomethyl)-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 694.00 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-amino-3,5-dichloro-6-fluorophenyl)-6-chloro-4-[(3S)-3-(cyanomethyl)-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 156785279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).