7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C34H29FN8O2S — CID 15942542

IUPAC7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C34H29FN8O2S/c35-24-6-4-5-22(15-24)19-42-27-12-11-26(16-23(27)17-38-42)43-31-28-29(40-34(43)45)30(46-33(28)37-20-36-31)32(44)39-25-9-7-21(8-10-25)18-41-13-2-1-3-14-41/h4-12,15-17,20H,1-3,13-14,18-19H2,(H,39,44)(H,40,45)
InChIKeyQCDTXDDRNFVNGT-UHFFFAOYSA-N
MW632.73 g/mol
LogP7.15
Rot. Bonds7

About 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15942542) has the molecular formula C34H29FN8O2S and a molecular weight of 632.73 g/mol. Its IUPAC name is 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID15942542
Molecular FormulaC34H29FN8O2S
Molecular Weight632.73 g/mol
Exact Mass632.21
IUPAC Name7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(cnn2Cc2cccc(F)c2)c1
InChIInChI=1S/C34H29FN8O2S/c35-24-6-4-5-22(15-24)19-42-27-12-11-26(16-23(27)17-38-42)43-31-28-29(40-34(43)45)30(46-33(28)37-20-36-31)32(44)39-25-9-7-21(8-10-25)18-41-13-2-1-3-14-41/h4-12,15-17,20H,1-3,13-14,18-19H2,(H,39,44)(H,40,45)
InChIKeyQCDTXDDRNFVNGT-UHFFFAOYSA-N
XLogP7.15
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15942542) is 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc2c(cnn2Cc2cccc(F)c2)c1.
What is the InChIKey of 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is QCDTXDDRNFVNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN8O2S/c35-24-6-4-5-22(15-24)19-42-27-12-11-26(16-23(27)17-38-42)43-31-28-29(40-34(43)45)30(46-33(28)37-20-36-31)32(44)39-25-9-7-21(8-10-25)18-41-13-2-1-3-14-41/h4-12,15-17,20H,1-3,13-14,18-19H2,(H,39,44)(H,40,45).
What are the key properties of 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 632.73 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 15942542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).