N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide

C31H34FN7O — CID 46918310

IUPACN-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide
SMILESCCN(CC)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C31H34FN7O/c1-4-39(5-2)27-9-7-6-8-24(27)37-31(40)20-12-10-19(11-13-20)28-23(32)16-34-30-29(28)22-14-25(33-17-26(22)36-30)21-15-35-38(3)18-21/h10-18,24,27H,4-9H2,1-3H3,(H,34,36)(H,37,40)/t24-,27-/m0/s1
InChIKeySQLBVTZIJISVLM-IGKIAQTJSA-N
MW539.66 g/mol
LogP5.70
Rot. Bonds7

About N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide

N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide (PubChem CID 46918310) has the molecular formula C31H34FN7O and a molecular weight of 539.66 g/mol. Its IUPAC name is N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide
PubChem CID46918310
Molecular FormulaC31H34FN7O
Molecular Weight539.66 g/mol
Exact Mass539.28
IUPAC NameN-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide
SMILESCCN(CC)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C31H34FN7O/c1-4-39(5-2)27-9-7-6-8-24(27)37-31(40)20-12-10-19(11-13-20)28-23(32)16-34-30-29(28)22-14-25(33-17-26(22)36-30)21-15-35-38(3)18-21/h10-18,24,27H,4-9H2,1-3H3,(H,34,36)(H,37,40)/t24-,27-/m0/s1
InChIKeySQLBVTZIJISVLM-IGKIAQTJSA-N
XLogP5.70
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide?
The IUPAC name of N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide (CID 46918310) is N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide.
What is the SMILES notation for N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide?
The canonical SMILES for N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide is CCN(CC)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1.
What is the InChIKey of N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide?
The InChIKey is SQLBVTZIJISVLM-IGKIAQTJSA-N. The full InChI is InChI=1S/C31H34FN7O/c1-4-39(5-2)27-9-7-6-8-24(27)37-31(40)20-12-10-19(11-13-20)28-23(32)16-34-30-29(28)22-14-25(33-17-26(22)36-30)21-15-35-38(3)18-21/h10-18,24,27H,4-9H2,1-3H3,(H,34,36)(H,37,40)/t24-,27-/m0/s1.
What are the key properties of N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide?
N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide has a molecular weight of 539.66 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-(diethylamino)cyclohexyl]-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]benzamide is sourced from PubChem (CID 46918310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).