6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide

C32H31F3N6O4 — CID 167318389

IUPAC6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(F)C(=O)N1CCN(c2c(C(=O)NC)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1
InChIInChI=1S/C32H31F3N6O4/c1-16(2)25-27(17(3)9-10-37-25)41-29-19(15-21(35)26(38-29)23-20(34)7-6-8-22(23)42)28(24(32(41)45)30(43)36-5)39-11-13-40(14-12-39)31(44)18(4)33/h6-10,15-16,42H,4,11-14H2,1-3,5H3,(H,36,43)
InChIKeyPFRSEHDIFDIZOQ-UHFFFAOYSA-N
MW620.63 g/mol
LogP4.35
Rot. Bonds6

About 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide (PubChem CID 167318389) has the molecular formula C32H31F3N6O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide
PubChem CID167318389
Molecular FormulaC32H31F3N6O4
Molecular Weight620.63 g/mol
Exact Mass620.24
IUPAC Name6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide
SMILESC=C(F)C(=O)N1CCN(c2c(C(=O)NC)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1
InChIInChI=1S/C32H31F3N6O4/c1-16(2)25-27(17(3)9-10-37-25)41-29-19(15-21(35)26(38-29)23-20(34)7-6-8-22(23)42)28(24(32(41)45)30(43)36-5)39-11-13-40(14-12-39)31(44)18(4)33/h6-10,15-16,42H,4,11-14H2,1-3,5H3,(H,36,43)
InChIKeyPFRSEHDIFDIZOQ-UHFFFAOYSA-N
XLogP4.35
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.63
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carboxamide
CID 167318297
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2R)-1-(2-fluoroprop-2-enoyl)-2-methylpiperidin-4-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 167318210
6-fluoro-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-1,8-naphthyridin-2-one
CID 167318056
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-sulfanylidene-1,8-naphthyridine-3-carboxamide
CID 167318054
4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235742
4-[2-ethenyl-4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164811468
bis(6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one);methane
CID 158209799
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-ynoylpiperazin-1-yl]-3-methylsulfonyl-1,8-naphthyridin-2-one
CID 167318144
6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridin-2-one
CID 167318265
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(6-methyl-7-methylidene-3,4,6,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 155344925
(4R,7R)-16-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 167409930
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[3-(1-isocyanocyclopropyl)-4-prop-2-enoylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164811516

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The IUPAC name of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide (CID 167318389) is 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide.
What is the SMILES notation for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The canonical SMILES for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide is C=C(F)C(=O)N1CCN(c2c(C(=O)NC)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CC1.
What is the InChIKey of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
The InChIKey is PFRSEHDIFDIZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N6O4/c1-16(2)25-27(17(3)9-10-37-25)41-29-19(15-21(35)26(38-29)23-20(34)7-6-8-22(23)42)28(24(32(41)45)30(43)36-5)39-11-13-40(14-12-39)31(44)18(4)33/h6-10,15-16,42H,4,11-14H2,1-3,5H3,(H,36,43).
What are the key properties of 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide?
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[4-(2-fluoroprop-2-enoyl)piperazin-1-yl]-N-methyl-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-1,8-naphthyridine-3-carboxamide is sourced from PubChem (CID 167318389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).