12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

C35H37FN8O2 — CID 165158586

IUPAC12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C35H37FN8O2/c1-7-27(45)42-17-22-11-13-38-32-29-26(14-23(30(32)36)28-19(4)8-9-25-24(28)15-39-41-25)44(33-20(5)10-12-37-31(33)18(2)3)35(46)40-34(29)43(22)16-21(42)6/h7-10,12,14-15,18,21-22,38H,1,11,13,16-17H2,2-6H3,(H,39,41)
InChIKeySCNKSEQPRLMELA-UHFFFAOYSA-N
MW620.73 g/mol
LogP5.61
Rot. Bonds4

About 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one

12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (PubChem CID 165158586) has the molecular formula C35H37FN8O2 and a molecular weight of 620.73 g/mol. Its IUPAC name is 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.

Molecular Properties

Compound Name12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
PubChem CID165158586
Molecular FormulaC35H37FN8O2
Molecular Weight620.73 g/mol
Exact Mass620.30
IUPAC Name12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one
SMILESC=CC(=O)N1CC2CCNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
InChIInChI=1S/C35H37FN8O2/c1-7-27(45)42-17-22-11-13-38-32-29-26(14-23(30(32)36)28-19(4)8-9-25-24(28)15-39-41-25)44(33-20(5)10-12-37-31(33)18(2)3)35(46)40-34(29)43(22)16-21(42)6/h7-10,12,14-15,18,21-22,38H,1,11,13,16-17H2,2-6H3,(H,39,41)
InChIKeySCNKSEQPRLMELA-UHFFFAOYSA-N
XLogP5.61
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.73
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one with MolForge

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Related Compounds

1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
5-(1H-indazol-4-yl)-3-methyl-8-(piperidin-4-ylamino)-1H-1,7-naphthyridin-2-one
CID 122180560
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388529
US11014929, Example 108
CID 134326864
N-[5-[3-[7-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3-methylbutanamide
CID 136643063
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2R,5S)-2-(1H-indazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752981
(M)-6-Chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoyl-piperazin-1-yl]-1-(2-isopropyl-4-methyl-3-pyridyl)-7-(6-methyl-1H-indazol-7-yl)pyrido[2,3-d]pyrimidin-2-one
CID 153292920
US11530193, Example 60
CID 155682230
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 164612647
4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide
CID 164612976
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-methylindazole-4-carboxamide
CID 164615412
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-prop-2-enylindazole-4-carboxamide
CID 164616070

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The IUPAC name of 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one (CID 165158586) is 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one.
What is the SMILES notation for 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The canonical SMILES for 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is C=CC(=O)N1CC2CCNc3c(F)c(-c4c(C)ccc5[nH]ncc45)cc4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.
What is the InChIKey of 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
The InChIKey is SCNKSEQPRLMELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN8O2/c1-7-27(45)42-17-22-11-13-38-32-29-26(14-23(30(32)36)28-19(4)8-9-25-24(28)15-39-41-25)44(33-20(5)10-12-37-31(33)18(2)3)35(46)40-34(29)43(22)16-21(42)6/h7-10,12,14-15,18,21-22,38H,1,11,13,16-17H2,2-6H3,(H,39,41).
What are the key properties of 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one?
12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one has a molecular weight of 620.73 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-methyl-13-(5-methyl-1H-indazol-4-yl)-16-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,10,16,18-pentazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19)-tetraen-17-one is sourced from PubChem (CID 165158586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).