[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

C29H24FN7OS — CID 87113539

IUPAC[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N5CCCCC5c5nccs5)cc4)c23)cn1
InChIInChI=1S/C29H24FN7OS/c1-36-16-19(13-34-36)22-12-20-23(15-32-22)35-27-26(20)25(21(30)14-33-27)17-5-7-18(8-6-17)29(38)37-10-3-2-4-24(37)28-31-9-11-39-28/h5-9,11-16,24H,2-4,10H2,1H3,(H,33,35)
InChIKeyIXRYKICTDGSZDQ-UHFFFAOYSA-N
MW537.62 g/mol
LogP6.14
Rot. Bonds4

About [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone

[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (PubChem CID 87113539) has the molecular formula C29H24FN7OS and a molecular weight of 537.62 g/mol. Its IUPAC name is [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
PubChem CID87113539
Molecular FormulaC29H24FN7OS
Molecular Weight537.62 g/mol
Exact Mass537.17
IUPAC Name[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N5CCCCC5c5nccs5)cc4)c23)cn1
InChIInChI=1S/C29H24FN7OS/c1-36-16-19(13-34-36)22-12-20-23(15-32-22)35-27-26(20)25(21(30)14-33-27)17-5-7-18(8-6-17)29(38)37-10-3-2-4-24(37)28-31-9-11-39-28/h5-9,11-16,24H,2-4,10H2,1H3,(H,33,35)
InChIKeyIXRYKICTDGSZDQ-UHFFFAOYSA-N
XLogP6.14
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

US11098041, Example 132
CID 121249676
N-(2-amino-1-phenylethyl)-4-(1H-pyrazol-4-yl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 24803301
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070904
US10100058, Example 36
CID 134539804
1-propan-2-yl-N-pyrimidin-5-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137634456
N-(4-fluorophenyl)-1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 137647865
N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 76282082
N-(6-(1-(1-(2-amino-2-oxoethyl)piperidin-4-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl) thiazole-5-carboxamide
CID 76282083
N-(6-(4-(4-fluorophenyl)-1-(1-(3,3,3-trifluoropropanoyl) piperidin-4-yl)-1H-imidazol-5-yl)imidazo [1,2-b]pyridazin-2-yl)-4-methyl-2-(pyridin-3-yl)thiazole-5-carboxamide
CID 76282084
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 89726264
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrazolo[5,4-b]pyridin-1-ylethanone
CID 89726576
N-[6-[5-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole-5-carboxamide
CID 90240410

Frequently Asked Questions

What is the IUPAC name of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone (CID 87113539) is [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N5CCCCC5c5nccs5)cc4)c23)cn1.
What is the InChIKey of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
The InChIKey is IXRYKICTDGSZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7OS/c1-36-16-19(13-34-36)22-12-20-23(15-32-22)35-27-26(20)25(21(30)14-33-27)17-5-7-18(8-6-17)29(38)37-10-3-2-4-24(37)28-31-9-11-39-28/h5-9,11-16,24H,2-4,10H2,1H3,(H,33,35).
What are the key properties of [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone?
[4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone has a molecular weight of 537.62 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 87113539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).