[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C32H35FN8O — CID 135992108

IUPAC[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCCN(Cc6ccc(F)cc6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C32H35FN8O/c1-3-34-16-24-17-35-18-27(21(24)2)23-7-10-28-26(15-23)30(39-38-28)31-36-19-29(37-31)32(42)41-12-4-11-40(13-14-41)20-22-5-8-25(33)9-6-22/h5-10,15,17-19,34H,3-4,11-14,16,20H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyBGQJIWCBZBUTMH-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.92
Rot. Bonds8

About [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 135992108) has the molecular formula C32H35FN8O and a molecular weight of 566.69 g/mol. Its IUPAC name is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID135992108
Molecular FormulaC32H35FN8O
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCCN(Cc6ccc(F)cc6)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C32H35FN8O/c1-3-34-16-24-17-35-18-27(21(24)2)23-7-10-28-26(15-23)30(39-38-28)31-36-19-29(37-31)32(42)41-12-4-11-40(13-14-41)20-22-5-8-25(33)9-6-22/h5-10,15,17-19,34H,3-4,11-14,16,20H2,1-2H3,(H,36,37)(H,38,39)
InChIKeyBGQJIWCBZBUTMH-UHFFFAOYSA-N
XLogP4.92
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 135992108) is [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCCN(Cc6ccc(F)cc6)CC5)[nH]4)c3c2)c1C.
What is the InChIKey of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is BGQJIWCBZBUTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN8O/c1-3-34-16-24-17-35-18-27(21(24)2)23-7-10-28-26(15-23)30(39-38-28)31-36-19-29(37-31)32(42)41-12-4-11-40(13-14-41)20-22-5-8-25(33)9-6-22/h5-10,15,17-19,34H,3-4,11-14,16,20H2,1-2H3,(H,36,37)(H,38,39).
What are the key properties of [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 566.69 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 135992108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).