[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

C22H32N4O — CID 100629382

IUPAC[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CCCN(C(=O)c3cccc(N[C@@H](C)C(C)C)c3C)C2)n[nH]1
InChIInChI=1S/C22H32N4O/c1-14(2)17(5)23-20-10-6-9-19(16(20)4)22(27)26-11-7-8-18(13-26)21-12-15(3)24-25-21/h6,9-10,12,14,17-18,23H,7-8,11,13H2,1-5H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyOCOINZAAQCFAOV-ZWKOTPCHSA-N
MW368.53 g/mol
LogP4.50
Rot. Bonds5

About [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone

[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (PubChem CID 100629382) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
PubChem CID100629382
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
SMILESCc1cc([C@@H]2CCCN(C(=O)c3cccc(N[C@@H](C)C(C)C)c3C)C2)n[nH]1
InChIInChI=1S/C22H32N4O/c1-14(2)17(5)23-20-10-6-9-19(16(20)4)22(27)26-11-7-8-18(13-26)21-12-15(3)24-25-21/h6,9-10,12,14,17-18,23H,7-8,11,13H2,1-5H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyOCOINZAAQCFAOV-ZWKOTPCHSA-N
XLogP4.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[2-methyl-3-[[(2R)-3-methylbutan-2-yl]amino]benzoyl]piperidine-3-carboxamide
CID 96565843
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514469
(2-methoxy-3-pyridinyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514391
(2,3-dimethoxyphenyl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926795
(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-[2-methyl-3-(3-methylbutan-2-ylamino)phenyl]methanone
CID 102558860
(2,5-dimethylfuran-3-yl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004396
(2,5-dimethylfuran-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 97004395
[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 97069118
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514397
(3,5-dimethoxy-4-methylphenyl)-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514461
[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-(4-phenylpyrimidin-5-yl)methanone
CID 124855896
1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-propan-2-ylsulfonylethanone
CID 97069115

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone (CID 100629382) is [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is Cc1cc([C@@H]2CCCN(C(=O)c3cccc(N[C@@H](C)C(C)C)c3C)C2)n[nH]1.
What is the InChIKey of [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is OCOINZAAQCFAOV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H32N4O/c1-14(2)17(5)23-20-10-6-9-19(16(20)4)22(27)26-11-7-8-18(13-26)21-12-15(3)24-25-21/h6,9-10,12,14,17-18,23H,7-8,11,13H2,1-5H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone?
[2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 368.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[[(2S)-3-methylbutan-2-yl]amino]phenyl]-[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 100629382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).