N-[(1S,2S)-2-(ethylamino)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

C29H30FN7O — CID 46918311

IUPACN-[(1S,2S)-2-(ethylamino)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[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C29H30FN7O/c1-3-31-22-6-4-5-7-23(22)36-29(38)18-10-8-17(9-11-18)26-21(30)14-33-28-27(26)20-12-24(32-15-25(20)35-28)19-13-34-37(2)16-19/h8-16,22-23,31H,3-7H2,1-2H3,(H,33,35)(H,36,38)/t22-,23-/m0/s1
InChIKeyDDEKLPGKUFWGJH-GOTSBHOMSA-N
MW511.61 g/mol
LogP4.97
Rot. Bonds6

About N-[(1S,2S)-2-(ethylamino)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-(ethylamino)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 46918311) has the molecular formula C29H30FN7O and a molecular weight of 511.61 g/mol. Its IUPAC name is N-[(1S,2S)-2-(ethylamino)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-(ethylamino)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 CID46918311
Molecular FormulaC29H30FN7O
Molecular Weight511.61 g/mol
Exact Mass511.25
IUPAC NameN-[(1S,2S)-2-(ethylamino)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[C@H]1CCCC[C@@H]1NC(=O)c1ccc(-c2c(F)cnc3[nH]c4cnc(-c5cnn(C)c5)cc4c23)cc1
InChIInChI=1S/C29H30FN7O/c1-3-31-22-6-4-5-7-23(22)36-29(38)18-10-8-17(9-11-18)26-21(30)14-33-28-27(26)20-12-24(32-15-25(20)35-28)19-13-34-37(2)16-19/h8-16,22-23,31H,3-7H2,1-2H3,(H,33,35)(H,36,38)/t22-,23-/m0/s1
InChIKeyDDEKLPGKUFWGJH-GOTSBHOMSA-N
XLogP4.97
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-(ethylamino)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-(ethylamino)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-(ethylamino)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 46918311) is N-[(1S,2S)-2-(ethylamino)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-(ethylamino)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-(ethylamino)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[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-(ethylamino)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 DDEKLPGKUFWGJH-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H30FN7O/c1-3-31-22-6-4-5-7-23(22)36-29(38)18-10-8-17(9-11-18)26-21(30)14-33-28-27(26)20-12-24(32-15-25(20)35-28)19-13-34-37(2)16-19/h8-16,22-23,31H,3-7H2,1-2H3,(H,33,35)(H,36,38)/t22-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-(ethylamino)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-(ethylamino)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 511.61 g/mol, XLogP of 4.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-(ethylamino)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 46918311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).