2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile

C18H20N4O — CID 125142212

IUPAC2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
SMILESCOc1ccccc1N1CC[C@@H](CNc2cc(C#N)ccn2)C1
InChIInChI=1S/C18H20N4O/c1-23-17-5-3-2-4-16(17)22-9-7-15(13-22)12-21-18-10-14(11-19)6-8-20-18/h2-6,8,10,15H,7,9,12-13H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyKTJOZGQXJZCMDQ-HNNXBMFYSA-N
MW308.39 g/mol
LogP2.90
Rot. Bonds5

About 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile

2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile (PubChem CID 125142212) has the molecular formula C18H20N4O and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
PubChem CID125142212
Molecular FormulaC18H20N4O
Molecular Weight308.39 g/mol
Exact Mass308.16
IUPAC Name2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
SMILESCOc1ccccc1N1CC[C@@H](CNc2cc(C#N)ccn2)C1
InChIInChI=1S/C18H20N4O/c1-23-17-5-3-2-4-16(17)22-9-7-15(13-22)12-21-18-10-14(11-19)6-8-20-18/h2-6,8,10,15H,7,9,12-13H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyKTJOZGQXJZCMDQ-HNNXBMFYSA-N
XLogP2.90
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile
CID 125142211
2-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]methylamino]pyridine-4-carbonitrile
CID 56744991
4-[6-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464287
2-[(3S)-3-[[(6-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 125142174
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 133409978
5-chloro-2-[3-[(pyridin-2-ylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 133286080
6-[[(3S)-1-(3-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-3-carbonitrile
CID 95290155
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 71934671
N-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-nitroquinolin-8-amine
CID 97064167
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
N-[[1-(4-fluoro-5-methoxy-2-nitrophenyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 133360814
2-(difluoromethylsulfonyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]aniline
CID 133300539

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile (CID 125142212) is 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile is COc1ccccc1N1CC[C@@H](CNc2cc(C#N)ccn2)C1.
What is the InChIKey of 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile?
The InChIKey is KTJOZGQXJZCMDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20N4O/c1-23-17-5-3-2-4-16(17)22-9-7-15(13-22)12-21-18-10-14(11-19)6-8-20-18/h2-6,8,10,15H,7,9,12-13H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile?
2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile has a molecular weight of 308.39 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]pyridine-4-carbonitrile is sourced from PubChem (CID 125142212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).