N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide

C20H29N7O2 — CID 146637442

IUPACN-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCn3cncn3)nc2)C1
InChIInChI=1S/C20H29N7O2/c1-15(28)25(4)17-7-9-26(12-17)19(29)16-5-6-18(22-11-16)24-20(2,3)8-10-27-14-21-13-23-27/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyUBANRIMQASZTTK-KRWDZBQOSA-N
MW399.50 g/mol
LogP1.65
Rot. Bonds7

About N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide

N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide (PubChem CID 146637442) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
PubChem CID146637442
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC NameN-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCn3cncn3)nc2)C1
InChIInChI=1S/C20H29N7O2/c1-15(28)25(4)17-7-9-26(12-17)19(29)16-5-6-18(22-11-16)24-20(2,3)8-10-27-14-21-13-23-27/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,24)/t17-/m0/s1
InChIKeyUBANRIMQASZTTK-KRWDZBQOSA-N
XLogP1.65
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-[6-[(4-hydroxy-2-methylbutan-2-yl)amino]pyridine-3-carbonyl]pyrrolidin-3-yl]-N-methylacetamide
CID 146592641
N-methyl-N-[(3S)-1-[6-(2-methylbutan-2-ylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide
CID 146637370
3-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-1,3-oxazolidin-2-one
CID 146637372
N-[(3S)-1-[6-(tert-butylamino)pyridine-3-carbonyl]pyrrolidin-3-yl]-3,3-difluoro-N-methylcyclobutane-1-carboxamide
CID 146637411
6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
CID 138454245
N-(2,4-difluorophenyl)-6-(1H-1,2,4-triazol-1-yl)nicotinamide
CID 1475775
6-((1R,4R)-5-Acryloyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-((6-methylpyridin-3-yl)amino)nicotinamide
CID 145982927
N-[(1,1-Dimethyl-propylcarbamoyl)-methyl]-N-(4-fluoro-phenyl)-6-pyrrolidin-1-yl-nicotinamide
CID 3207265
(8-Amino-2-pyridin-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-pyrrolidin-1-yl-methanone
CID 20620151
6-(2,5-diaza-bicyclo[2.2.1]heptan-2-yl)-N-(2-aminophenyl)nicotinamide
CID 44433621
6-{[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)ethyl]amino}nicotinamide
CID 44560252
4-anilino-6-(ethylcarbamoylamino)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]pyridine-3-carboxamide
CID 71621004

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide (CID 146637442) is N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide is CC(=O)N(C)[C@H]1CCN(C(=O)c2ccc(NC(C)(C)CCn3cncn3)nc2)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
The InChIKey is UBANRIMQASZTTK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-15(28)25(4)17-7-9-26(12-17)19(29)16-5-6-18(22-11-16)24-20(2,3)8-10-27-14-21-13-23-27/h5-6,11,13-14,17H,7-10,12H2,1-4H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide?
N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-[6-[[2-methyl-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]pyridine-3-carbonyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 146637442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).