(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C30H31F5N8O2 — CID 177333574

IUPAC(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2nn(C)c3ncccc23)O[C@@H](C)CCN1
InChIInChI=1S/C30H31F5N8O2/c1-5-16-12-40-28(44)21-26(39-13-20-17-7-6-9-38-27(17)43(4)42-20)24(32)25(41-29(21)45-14(2)8-10-37-16)18-11-19(36)23(31)15(3)22(18)30(33,34)35/h5-7,9,11,14,37H,8,10,12-13,36H2,1-4H3,(H,39,41)(H,40,44)/b16-5-/t14-/m0/s1
InChIKeyGQBYCCHQTIVJJT-BKESJLQXSA-N
MW630.62 g/mol
LogP5.22
Rot. Bonds4

About (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333574) has the molecular formula C30H31F5N8O2 and a molecular weight of 630.62 g/mol. Its IUPAC name is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333574
Molecular FormulaC30H31F5N8O2
Molecular Weight630.62 g/mol
Exact Mass630.25
IUPAC Name(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESC/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2nn(C)c3ncccc23)O[C@@H](C)CCN1
InChIInChI=1S/C30H31F5N8O2/c1-5-16-12-40-28(44)21-26(39-13-20-17-7-6-9-38-27(17)43(4)42-20)24(32)25(41-29(21)45-14(2)8-10-37-16)18-11-19(36)23(31)15(3)22(18)30(33,34)35/h5-7,9,11,14,37H,8,10,12-13,36H2,1-4H3,(H,39,41)(H,40,44)/b16-5-/t14-/m0/s1
InChIKeyGQBYCCHQTIVJJT-BKESJLQXSA-N
XLogP5.22
TPSA132.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333574) is (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is C/C=C1/CNC(=O)c2c(nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2NCc2nn(C)c3ncccc23)O[C@@H](C)CCN1.
What is the InChIKey of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is GQBYCCHQTIVJJT-BKESJLQXSA-N. The full InChI is InChI=1S/C30H31F5N8O2/c1-5-16-12-40-28(44)21-26(39-13-20-17-7-6-9-38-27(17)43(4)42-20)24(32)25(41-29(21)45-14(2)8-10-37-16)18-11-19(36)23(31)15(3)22(18)30(33,34)35/h5-7,9,11,14,37H,8,10,12-13,36H2,1-4H3,(H,39,41)(H,40,44)/b16-5-/t14-/m0/s1.
What are the key properties of (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 630.62 g/mol, XLogP of 5.22, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7Z)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-7-ethylidene-13-fluoro-3-methyl-12-[(1-methylpyrazolo[3,4-b]pyridin-3-yl)methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).