6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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

C29H27ClF2N6O3 — CID 163236138

IUPAC6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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
SMILESC=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc32)C1
InChIInChI=1S/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3
InChIKeyIMDPDJAWHWVZIV-UHFFFAOYSA-N
MW581.02 g/mol
LogP4.15
Rot. Bonds6

About 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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

6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 163236138) has the molecular formula C29H27ClF2N6O3 and a molecular weight of 581.02 g/mol. Its IUPAC name is 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 Name6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 CID163236138
Molecular FormulaC29H27ClF2N6O3
Molecular Weight581.02 g/mol
Exact Mass580.18
IUPAC Name6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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
SMILESC=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc32)C1
InChIInChI=1S/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3
InChIKeyIMDPDJAWHWVZIV-UHFFFAOYSA-N
XLogP4.15
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.02
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 163236138) is 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 C=CC(=O)N1CC(F)(Cn2c(=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc32)C1.
What is the InChIKey of 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 IMDPDJAWHWVZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6O3/c1-5-21(39)36-12-29(32,13-36)14-37-20-11-17(30)24(22-18(31)7-6-8-19(22)33)35-26(20)38(28(41)27(37)40)25-16(4)9-10-34-23(25)15(2)3/h5-11,15H,1,12-14,33H2,2-4H3.
What are the key properties of 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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?
6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 581.02 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-6-fluorophenyl)-7-chloro-1-[(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 163236138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).