N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide

C19H26N7O2+ — CID 91819605

IUPACN-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
SMILESCc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c[n+]2[nH]1
InChIInChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/t15-/m0/s1
InChIKeyLDXYBEHACFJIEL-HNNXBMFYSA-O
MW384.46 g/mol
LogP0.07
Rot. Bonds6

About N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide

N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide (PubChem CID 91819605) has the molecular formula C19H26N7O2+ and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
PubChem CID91819605
Molecular FormulaC19H26N7O2+
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC NameN-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide
SMILESCc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c[n+]2[nH]1
InChIInChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/t15-/m0/s1
InChIKeyLDXYBEHACFJIEL-HNNXBMFYSA-O
XLogP0.07
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 57395914
(2S)-1-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]acetyl]pyrrolidine-2-carbonitrile
CID 10987927
(2S)-1-[2-[[2-methyl-1-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763427
1-[2-[[2-methyl-1-[[4-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 18460861
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 71667510
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 78145412
(2S)-1-[2-[[4-[3-(3,4-dichlorophenyl)-5-methylpyrazol-1-yl]-2-methylbutan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763006
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
(2S)-1-[2-[[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66762375
(2S)-1-[2-[[1-[[6-(4-methoxyphenyl)-2-pyridinyl]amino]-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763199
(2S)-1-[2-[[1-(3,5-difluorophenyl)-2-methyl-1-(5-methyl-1H-imidazol-4-yl)propan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 90851421
N-[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
CID 44565514

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The IUPAC name of N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide (CID 91819605) is N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide.
What is the SMILES notation for N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The canonical SMILES for N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide is Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c[n+]2[nH]1.
What is the InChIKey of N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
The InChIKey is LDXYBEHACFJIEL-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H25N7O2/c1-13-7-16-21-9-14(11-26(16)24-13)18(28)22-12-19(2,3)23-10-17(27)25-6-4-5-15(25)8-20/h7,9,11,15,23H,4-6,10,12H2,1-3H3,(H,22,28)/p+1/t15-/m0/s1.
What are the key properties of N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide?
N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-2-methylpropyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide is sourced from PubChem (CID 91819605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).