1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride

C32H47ClN8O3 — CID 158233729

IUPAC1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride
SMILESCC(C)(C)Nc1ccc(C(=O)O)cn1.CC1(C#N)CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.CC1(C#N)CCNC1.Cl
InChIInChI=1S/C16H22N4O.C10H14N2O2.C6H10N2.ClH/c1-15(2,3)19-13-6-5-12(9-18-13)14(21)20-8-7-16(4,10-17)11-20;1-10(2,3)12-8-5-4-7(6-11-8)9(13)14;1-6(4-7)2-3-8-5-6;/h5-6,9H,7-8,11H2,1-4H3,(H,18,19);4-6H,1-3H3,(H,11,12)(H,13,14);8H,2-3,5H2,1H3;1H
InChIKeyGGPAZNCWXHGBLS-UHFFFAOYSA-N
MW627.23 g/mol
LogP5.59
Rot. Bonds4

About 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride

1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride (PubChem CID 158233729) has the molecular formula C32H47ClN8O3 and a molecular weight of 627.23 g/mol. Its IUPAC name is 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride
PubChem CID158233729
Molecular FormulaC32H47ClN8O3
Molecular Weight627.23 g/mol
Exact Mass626.35
IUPAC Name1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride
SMILESCC(C)(C)Nc1ccc(C(=O)O)cn1.CC1(C#N)CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.CC1(C#N)CCNC1.Cl
InChIInChI=1S/C16H22N4O.C10H14N2O2.C6H10N2.ClH/c1-15(2,3)19-13-6-5-12(9-18-13)14(21)20-8-7-16(4,10-17)11-20;1-10(2,3)12-8-5-4-7(6-11-8)9(13)14;1-6(4-7)2-3-8-5-6;/h5-6,9H,7-8,11H2,1-4H3,(H,18,19);4-6H,1-3H3,(H,11,12)(H,13,14);8H,2-3,5H2,1H3;1H
InChIKeyGGPAZNCWXHGBLS-UHFFFAOYSA-N
XLogP5.59
TPSA167.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.23
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-[4-({2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-3-carboxylic acid
CID 16090856
6-[(5,8-Dimethyl-7-oxo-1,8-naphthyridin-2-yl)-ethylamino]pyridine-3-carboxylic acid
CID 49865444
2-[({2-[Benzyl(methyl)amino]pyridin-3-yl}methyl)amino]nicotinic acid
CID 56752214
2-(2,7-Diazaspiro[4.5]dec-2-yl)nicotinic acid
CID 56758776
6-(2-Ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)nicotinic acid
CID 70735216
2-[[1-(Pyridin-4-ylmethyl)piperidin-4-yl]methylamino]pyridine-3-carboxylic acid
CID 136552684
6-[[4-(3-Cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 121374535
6-[[4-(3-Cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 121374536
(3S)-6-((4-(3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl)pyridin-2-yl)amino)-4-(trifluoromethyl)nicotinic acid trifluoroacetate
CID 121374539
6-[[4-[(3S)-3-cyano-3-cyclopropyl-2-oxopyrrolidin-1-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 121374540
2-[4-[(3S,5S)-5-[(3S)-3-fluoropyrrolidine-1-carbonyl]pyrrolidin-3-yl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141127947
2-[(3,3-Difluorocyclobutyl)amino]pyridine-3-carboxylic acid;pyridine-3-carboxamide
CID 160019851

Frequently Asked Questions

What is the IUPAC name of 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride?
The IUPAC name of 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride (CID 158233729) is 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride?
The canonical SMILES for 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride is CC(C)(C)Nc1ccc(C(=O)O)cn1.CC1(C#N)CCN(C(=O)c2ccc(NC(C)(C)C)nc2)C1.CC1(C#N)CCNC1.Cl.
What is the InChIKey of 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride?
The InChIKey is GGPAZNCWXHGBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.C10H14N2O2.C6H10N2.ClH/c1-15(2,3)19-13-6-5-12(9-18-13)14(21)20-8-7-16(4,10-17)11-20;1-10(2,3)12-8-5-4-7(6-11-8)9(13)14;1-6(4-7)2-3-8-5-6;/h5-6,9H,7-8,11H2,1-4H3,(H,18,19);4-6H,1-3H3,(H,11,12)(H,13,14);8H,2-3,5H2,1H3;1H.
What are the key properties of 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride?
1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride has a molecular weight of 627.23 g/mol, XLogP of 5.59, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(tert-butylamino)pyridine-3-carbonyl]-3-methylpyrrolidine-3-carbonitrile;6-(tert-butylamino)pyridine-3-carboxylic acid;3-methylpyrrolidine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 158233729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).