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

C34H33F2N7O3S — CID 167318054

IUPAC6-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
SMILES[C-]#[N+]C[C@H]1CN(c2c(C(=O)NC)c(=S)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CCN1C(=O)C=C
InChIInChI=1S/C34H33F2N7O3S/c1-7-25(45)42-14-13-41(17-20(42)16-37-5)31-21-15-23(36)29(26-22(35)9-8-10-24(26)44)40-32(21)43(34(47)27(31)33(46)38-6)30-19(4)11-12-39-28(30)18(2)3/h7-12,15,18,20,44H,1,13-14,16-17H2,2-4,6H3,(H,38,46)/t20-/m0/s1
InChIKeyTVVUXQNZEWLDSK-FQEVSTJZSA-N
MW657.75 g/mol
LogP5.71
Rot. Bonds7

About 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

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 (PubChem CID 167318054) has the molecular formula C34H33F2N7O3S and a molecular weight of 657.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID167318054
Molecular FormulaC34H33F2N7O3S
Molecular Weight657.75 g/mol
Exact Mass657.23
IUPAC Name6-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
SMILES[C-]#[N+]C[C@H]1CN(c2c(C(=O)NC)c(=S)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CCN1C(=O)C=C
InChIInChI=1S/C34H33F2N7O3S/c1-7-25(45)42-14-13-41(17-20(42)16-37-5)31-21-15-23(36)29(26-22(35)9-8-10-24(26)44)40-32(21)43(34(47)27(31)33(46)38-6)30-19(4)11-12-39-28(30)18(2)3/h7-12,15,18,20,44H,1,13-14,16-17H2,2-4,6H3,(H,38,46)/t20-/m0/s1
InChIKeyTVVUXQNZEWLDSK-FQEVSTJZSA-N
XLogP5.71
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.75
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-4-[6-fluoro-7-(5-methyl-1H-indazol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-3-methylsulfonyl-2-sulfanylidene-1,8-naphthyridin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 167318393
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-[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
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
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
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235499
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(3S)-3-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 167218117
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
(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-chloro-4-[(2S,3S)-2,3-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 164711252
7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-1-[(2R)-2-(hydroxymethyl)-1-prop-2-enoylpiperidin-4-yl]-4-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-b]pyrazine-2,3-dione
CID 167318046
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]C[C@H]1CN(c2c(C(=O)NC)c(=S)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)CCN1C(=O)C=C.
What is the InChIKey of 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?
The InChIKey is TVVUXQNZEWLDSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H33F2N7O3S/c1-7-25(45)42-14-13-41(17-20(42)16-37-5)31-21-15-23(36)29(26-22(35)9-8-10-24(26)44)40-32(21)43(34(47)27(31)33(46)38-6)30-19(4)11-12-39-28(30)18(2)3/h7-12,15,18,20,44H,1,13-14,16-17H2,2-4,6H3,(H,38,46)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 657.75 g/mol, XLogP of 5.71, 7 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-[(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 is sourced from PubChem (CID 167318054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).