5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide

C23H26ClN5O2 — CID 163572216

IUPAC5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(C(=O)NC(C)(C)C)cn2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H26ClN5O2/c1-14-19(9-10-29(14)17-7-5-15(12-25)18(24)11-17)27-22(31)20-8-6-16(13-26-20)21(30)28-23(2,3)4/h5-8,11,13-14,19H,9-10H2,1-4H3,(H,27,31)(H,28,30)/t14-,19-/m0/s1
InChIKeyGAJJUCQMCJXZFB-LIRRHRJNSA-N
MW439.95 g/mol
LogP3.53
Rot. Bonds4

About 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide

5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide (PubChem CID 163572216) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
PubChem CID163572216
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(C(=O)NC(C)(C)C)cn2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C23H26ClN5O2/c1-14-19(9-10-29(14)17-7-5-15(12-25)18(24)11-17)27-22(31)20-8-6-16(13-26-20)21(30)28-23(2,3)4/h5-8,11,13-14,19H,9-10H2,1-4H3,(H,27,31)(H,28,30)/t14-,19-/m0/s1
InChIKeyGAJJUCQMCJXZFB-LIRRHRJNSA-N
XLogP3.53
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide
CID 70960778
N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-6-phenoxypyridine-3-carboxamide
CID 143882249
methyl 6-[[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]carbamoyl]pyridine-3-carboxylate
CID 143882054
5-[1-(3-chloro-4-cyanophenyl)pyrrolidin-3-yl]-N-cyclopropylpyridine-2-carboxamide
CID 143882187
5-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]-N-methylpyridine-2-carboxamide
CID 70960701
4-(2-acetylpiperidin-1-yl)-2-chlorobenzonitrile
CID 55256246
6-[(2,4-dimethylcyclohexyl)carbamoyl]pyridine-3-carboxylic acid
CID 63997179
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847328
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
CID 115313477
tert-butyl-[(1R,2R)-2-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]amino]cyclohexyl]carbamic acid
CID 71227275
1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
CID 174152533
6-tert-butyl-N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]pyridine-3-carboxamide
CID 176795444

Frequently Asked Questions

What is the IUPAC name of 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide?
The IUPAC name of 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide (CID 163572216) is 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide.
What is the SMILES notation for 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide?
The canonical SMILES for 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide is C[C@H]1[C@@H](NC(=O)c2ccc(C(=O)NC(C)(C)C)cn2)CCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide?
The InChIKey is GAJJUCQMCJXZFB-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-14-19(9-10-29(14)17-7-5-15(12-25)18(24)11-17)27-22(31)20-8-6-16(13-26-20)21(30)28-23(2,3)4/h5-8,11,13-14,19H,9-10H2,1-4H3,(H,27,31)(H,28,30)/t14-,19-/m0/s1.
What are the key properties of 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide?
5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide has a molecular weight of 439.95 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-tert-butyl-2-N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]pyridine-2,5-dicarboxamide is sourced from PubChem (CID 163572216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).