7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

C29H26Cl2FN5O4 — CID 163236217

IUPAC7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILES[2H]C([2H])(n1c(=O)c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3c(O)cccc3Cl)c(Cl)cc21)C1(F)CN(C(=O)C=C)C1
InChIInChI=1S/C29H26Cl2FN5O4/c1-5-21(39)35-12-29(32,13-35)14-36-19-11-18(31)24(22-17(30)7-6-8-20(22)38)34-26(19)37(28(41)27(36)40)25-16(4)9-10-33-23(25)15(2)3/h5-11,15,38H,1,12-14H2,2-4H3/i14D2
InChIKeyPORYEYVAFPQZFA-FNHLFAINSA-N
MW600.47 g/mol
LogP4.79
Rot. Bonds6

About 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione

7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163236217) has the molecular formula C29H26Cl2FN5O4 and a molecular weight of 600.47 g/mol. Its IUPAC name is 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

Compound Name7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
PubChem CID163236217
Molecular FormulaC29H26Cl2FN5O4
Molecular Weight600.47 g/mol
Exact Mass599.15
IUPAC Name7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
SMILES[2H]C([2H])(n1c(=O)c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3c(O)cccc3Cl)c(Cl)cc21)C1(F)CN(C(=O)C=C)C1
InChIInChI=1S/C29H26Cl2FN5O4/c1-5-21(39)35-12-29(32,13-35)14-36-19-11-18(31)24(22-17(30)7-6-8-20(22)38)34-26(19)37(28(41)27(36)40)25-16(4)9-10-33-23(25)15(2)3/h5-11,15,38H,1,12-14H2,2-4H3/i14D2
InChIKeyPORYEYVAFPQZFA-FNHLFAINSA-N
XLogP4.79
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The IUPAC name of 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione (CID 163236217) is 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione.
What is the SMILES notation for 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The canonical SMILES for 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is [2H]C([2H])(n1c(=O)c(=O)n(-c2c(C)ccnc2C(C)C)c2nc(-c3c(O)cccc3Cl)c(Cl)cc21)C1(F)CN(C(=O)C=C)C1.
What is the InChIKey of 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
The InChIKey is PORYEYVAFPQZFA-FNHLFAINSA-N. The full InChI is InChI=1S/C29H26Cl2FN5O4/c1-5-21(39)35-12-29(32,13-35)14-36-19-11-18(31)24(22-17(30)7-6-8-20(22)38)34-26(19)37(28(41)27(36)40)25-16(4)9-10-33-23(25)15(2)3/h5-11,15,38H,1,12-14H2,2-4H3/i14D2.
What are the key properties of 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione?
7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 600.47 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(2-chloro-6-hydroxyphenyl)-1-[dideuterio-(3-fluoro-1-prop-2-enoylazetidin-3-yl)methyl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163236217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).