[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone

C22H29Cl2N7O — CID 166793341

IUPAC[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESCn1c(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)nc(Cl)c1C(=O)N1CCCNCC1
InChIInChI=1S/C22H29Cl2N7O/c1-22(2,3)14-10-13-16(11-15(14)23)28-29-20(13)26-12-17-27-19(24)18(30(17)4)21(32)31-8-5-6-25-7-9-31/h10-11,25H,5-9,12H2,1-4H3,(H2,26,28,29)
InChIKeyKLMHYIFEODWRAM-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.95
Rot. Bonds4

About [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone

[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone (PubChem CID 166793341) has the molecular formula C22H29Cl2N7O and a molecular weight of 478.43 g/mol. Its IUPAC name is [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone
PubChem CID166793341
Molecular FormulaC22H29Cl2N7O
Molecular Weight478.43 g/mol
Exact Mass477.18
IUPAC Name[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone
SMILESCn1c(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)nc(Cl)c1C(=O)N1CCCNCC1
InChIInChI=1S/C22H29Cl2N7O/c1-22(2,3)14-10-13-16(11-15(14)23)28-29-20(13)26-12-17-27-19(24)18(30(17)4)21(32)31-8-5-6-25-7-9-31/h10-11,25H,5-9,12H2,1-4H3,(H2,26,28,29)
InChIKeyKLMHYIFEODWRAM-UHFFFAOYSA-N
XLogP3.95
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone with MolForge

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Related Compounds

2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-N-methyl-3-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-N-[(3R)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 166793353
2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-(3,4-dihydroxycyclopentyl)-N-(1-prop-2-enoylazetidin-3-yl)imidazole-4-carboxamide
CID 146504334
2-[(5-tert-butyl-4-chloro-2-hydroxyanilino)methyl]-5-chloro-N,3-dimethyl-N-[(3S)-pyrrolidin-3-yl]imidazole-4-carboxamide
CID 166793371
(3-tert-butyl-1-methylpyrazol-5-yl)-(1,4-diazepan-1-yl)methanone
CID 119417802
(5-bromo-1H-indazol-3-yl)-(1,4-diazepan-1-yl)methanone
CID 119416903
(4-chloro-1-propylpyrrol-2-yl)-(1,4-diazepan-1-yl)methanone
CID 43639746
(3,5-ditert-butyl-4-hydroxyphenyl)-piperazin-1-ylmethanone
CID 14300314
(5-tert-butyl-2H-triazol-4-yl)-piperazin-1-ylmethanone
CID 82510921
(5-tert-butyl-1,3-oxazol-2-yl)-(1,4-diazepan-1-yl)methanone
CID 110833105
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 119416965

Frequently Asked Questions

What is the IUPAC name of [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone (CID 166793341) is [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone is Cn1c(CNc2n[nH]c3cc(Cl)c(C(C)(C)C)cc23)nc(Cl)c1C(=O)N1CCCNCC1.
What is the InChIKey of [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone?
The InChIKey is KLMHYIFEODWRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N7O/c1-22(2,3)14-10-13-16(11-15(14)23)28-29-20(13)26-12-17-27-19(24)18(30(17)4)21(32)31-8-5-6-25-7-9-31/h10-11,25H,5-9,12H2,1-4H3,(H2,26,28,29).
What are the key properties of [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone?
[2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone has a molecular weight of 478.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-tert-butyl-6-chloro-1H-indazol-3-yl)amino]methyl]-5-chloro-3-methylimidazol-4-yl]-(1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 166793341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).