4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

C28H31N5O — CID 11698163

IUPAC4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]ncc4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O/c29-17-20-6-8-21(9-7-20)28(34)32-27(14-19-4-2-1-3-5-19)26-16-23(12-13-30-26)22-10-11-25-24(15-22)18-31-33-25/h1-5,10-13,15-16,18,20-21,27H,6-9,14,17,29H2,(H,31,33)(H,32,34)
InChIKeyAFPIJVIYBQQTDZ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.79
Rot. Bonds7

About 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 11698163) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID11698163
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC Name4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]ncc4c3)ccn2)CC1
InChIInChI=1S/C28H31N5O/c29-17-20-6-8-21(9-7-20)28(34)32-27(14-19-4-2-1-3-5-19)26-16-23(12-13-30-26)22-10-11-25-24(15-22)18-31-33-25/h1-5,10-13,15-16,18,20-21,27H,6-9,14,17,29H2,(H,31,33)(H,32,34)
InChIKeyAFPIJVIYBQQTDZ-UHFFFAOYSA-N
XLogP4.79
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 11698163) is 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cc(-c3ccc4[nH]ncc4c3)ccn2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is AFPIJVIYBQQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c29-17-20-6-8-21(9-7-20)28(34)32-27(14-19-4-2-1-3-5-19)26-16-23(12-13-30-26)22-10-11-25-24(15-22)18-31-33-25/h1-5,10-13,15-16,18,20-21,27H,6-9,14,17,29H2,(H,31,33)(H,32,34).
What are the key properties of 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[4-(1H-indazol-5-yl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11698163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).