3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

C22H26N6O2 — CID 146680892

IUPAC3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIInChI=1S/C22H26N6O2/c1-22(2,3)19-12-18(28(4)27-19)21(30)26-17(20(29)24-10-9-23)11-14-13-25-16-8-6-5-7-15(14)16/h5-8,12-13,17,25H,10-11H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeyUKLKGWPUCHYHCT-KRWDZBQOSA-N
MW406.49 g/mol
LogP2.18
Rot. Bonds6

About 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 146680892) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID146680892
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N
InChIInChI=1S/C22H26N6O2/c1-22(2,3)19-12-18(28(4)27-19)21(30)26-17(20(29)24-10-9-23)11-14-13-25-16-8-6-5-7-15(14)16/h5-8,12-13,17,25H,10-11H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeyUKLKGWPUCHYHCT-KRWDZBQOSA-N
XLogP2.18
TPSA115.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
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N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(3,4,5-trimethoxyphenyl)carbamoylamino]propanamide
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N-(cyanomethyl)-3-(1H-indol-3-yl)-2-[(4-phenoxyphenyl)carbamoylamino]propanamide
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(2R)-2-[(4-tert-butylbenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
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[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 146680892) is 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC#N.
What is the InChIKey of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is UKLKGWPUCHYHCT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-22(2,3)19-12-18(28(4)27-19)21(30)26-17(20(29)24-10-9-23)11-14-13-25-16-8-6-5-7-15(14)16/h5-8,12-13,17,25H,10-11H2,1-4H3,(H,24,29)(H,26,30)/t17-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 146680892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).