N-[(1S,2S)-2-aminocyclohexyl]-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

C27H26FN7O — CID 46918309

IUPACN-[(1S,2S)-2-aminocyclohexyl]-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
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5CCCC[C@@H]5N)cc4)c23)cn1
InChIInChI=1S/C27H26FN7O/c1-35-14-17(11-32-35)22-10-18-23(13-30-22)33-26-25(18)24(19(28)12-31-26)15-6-8-16(9-7-15)27(36)34-21-5-3-2-4-20(21)29/h6-14,20-21H,2-5,29H2,1H3,(H,31,33)(H,34,36)/t20-,21-/m0/s1
InChIKeyYEYDXKLSXXRBPG-SFTDATJTSA-N
MW483.55 g/mol
LogP4.32
Rot. Bonds4

About N-[(1S,2S)-2-aminocyclohexyl]-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-aminocyclohexyl]-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 46918309) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-aminocyclohexyl]-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-aminocyclohexyl]-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 CID46918309
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC NameN-[(1S,2S)-2-aminocyclohexyl]-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
SMILESCn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5CCCC[C@@H]5N)cc4)c23)cn1
InChIInChI=1S/C27H26FN7O/c1-35-14-17(11-32-35)22-10-18-23(13-30-22)33-26-25(18)24(19(28)12-31-26)15-6-8-16(9-7-15)27(36)34-21-5-3-2-4-20(21)29/h6-14,20-21H,2-5,29H2,1H3,(H,31,33)(H,34,36)/t20-,21-/m0/s1
InChIKeyYEYDXKLSXXRBPG-SFTDATJTSA-N
XLogP4.32
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S)-2-aminocyclohexyl]-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-aminocyclohexyl]-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-aminocyclohexyl]-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 46918309) is N-[(1S,2S)-2-aminocyclohexyl]-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-aminocyclohexyl]-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-aminocyclohexyl]-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 Cn1cc(-c2cc3c(cn2)[nH]c2ncc(F)c(-c4ccc(C(=O)N[C@H]5CCCC[C@@H]5N)cc4)c23)cn1.
What is the InChIKey of N-[(1S,2S)-2-aminocyclohexyl]-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 YEYDXKLSXXRBPG-SFTDATJTSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-35-14-17(11-32-35)22-10-18-23(13-30-22)33-26-25(18)24(19(28)12-31-26)15-6-8-16(9-7-15)27(36)34-21-5-3-2-4-20(21)29/h6-14,20-21H,2-5,29H2,1H3,(H,31,33)(H,34,36)/t20-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-2-aminocyclohexyl]-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-aminocyclohexyl]-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 483.55 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-aminocyclohexyl]-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 46918309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).