4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C33H31F3N4O3 — CID 166055990

IUPAC4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)CC2C1
InChIInChI=1S/C33H31F3N4O3/c1-6-25(42)38-14-18(5)39-19(15-38)12-21-31(39)20-13-23(35)27(26-22(34)8-7-9-24(26)41)28(36)32(20)40(33(21)43)30-17(4)10-11-37-29(30)16(2)3/h6-11,13,16,18-19,41H,1,12,14-15H2,2-5H3
InChIKeyGACZABTWVISHPE-UHFFFAOYSA-N
MW588.63 g/mol
LogP5.76
Rot. Bonds4

About 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 166055990) has the molecular formula C33H31F3N4O3 and a molecular weight of 588.63 g/mol. Its IUPAC name is 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID166055990
Molecular FormulaC33H31F3N4O3
Molecular Weight588.63 g/mol
Exact Mass588.23
IUPAC Name4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILESC=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)CC2C1
InChIInChI=1S/C33H31F3N4O3/c1-6-25(42)38-14-18(5)39-19(15-38)12-21-31(39)20-13-23(35)27(26-22(34)8-7-9-24(26)41)28(36)32(20)40(33(21)43)30-17(4)10-11-37-29(30)16(2)3/h6-11,13,16,18-19,41H,1,12,14-15H2,2-5H3
InChIKeyGACZABTWVISHPE-UHFFFAOYSA-N
XLogP5.76
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The IUPAC name of 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 166055990) is 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.
What is the SMILES notation for 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The canonical SMILES for 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC(C)N2c3c(c(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(O)cccc5F)c(F)cc34)CC2C1.
What is the InChIKey of 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
The InChIKey is GACZABTWVISHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O3/c1-6-25(42)38-14-18(5)39-19(15-38)12-21-31(39)20-13-23(35)27(26-22(34)8-7-9-24(26)41)28(36)32(20)40(33(21)43)30-17(4)10-11-37-29(30)16(2)3/h6-11,13,16,18-19,41H,1,12,14-15H2,2-5H3.
What are the key properties of 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?
4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 588.63 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-5-(2-fluoro-6-hydroxyphenyl)-16-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 166055990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).