N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

C28H32N6O — CID 86583041

IUPACN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIInChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19?,20?,26-/m0/s1
InChIKeyABPMTNUZKFZRKL-SALGDXJJSA-N
MW468.61 g/mol
LogP4.37
Rot. Bonds7

About N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide

N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (PubChem CID 86583041) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
PubChem CID86583041
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC NameN-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1
InChIInChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19?,20?,26-/m0/s1
InChIKeyABPMTNUZKFZRKL-SALGDXJJSA-N
XLogP4.37
TPSA122.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.61
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide (CID 86583041) is N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)c2cc(-c3ccc4c(N)n[nH]c4c3)ccn2)CC1.
What is the InChIKey of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
The InChIKey is ABPMTNUZKFZRKL-SALGDXJJSA-N. The full InChI is InChI=1S/C28H32N6O/c29-17-19-6-8-20(9-7-19)28(35)32-26(14-18-4-2-1-3-5-18)25-16-22(12-13-31-25)21-10-11-23-24(15-21)33-34-27(23)30/h1-5,10-13,15-16,19-20,26H,6-9,14,17,29H2,(H,32,35)(H3,30,33,34)/t19?,20?,26-/m0/s1.
What are the key properties of N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide?
N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide has a molecular weight of 468.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-(3-amino-1H-indazol-6-yl)-2-pyridinyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 86583041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).