2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C17H16F2N4 — CID 98874644

IUPAC2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCN1CC[C@H](Nc2ncccc2C#N)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N4/c1-23-8-6-15(22-17-12(10-20)3-2-7-21-17)16(23)11-4-5-13(18)14(19)9-11/h2-5,7,9,15-16H,6,8H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeySZEADQNAHUXGNQ-JKSUJKDBSA-N
MW314.34 g/mol
LogP3.09
Rot. Bonds3

About 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile

2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 98874644) has the molecular formula C17H16F2N4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID98874644
Molecular FormulaC17H16F2N4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESCN1CC[C@H](Nc2ncccc2C#N)[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C17H16F2N4/c1-23-8-6-15(22-17-12(10-20)3-2-7-21-17)16(23)11-4-5-13(18)14(19)9-11/h2-5,7,9,15-16H,6,8H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeySZEADQNAHUXGNQ-JKSUJKDBSA-N
XLogP3.09
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-5-fluoropyrimidin-2-amine
CID 75496679
2-[[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133407024
N-[2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]-3-nitropyridin-2-amine
CID 133407006
N-[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]tetrazolo[1,5-b]pyridazin-6-amine
CID 124868498
2-[[4-(methylamino)cyclohexyl]amino]pyridine-3-carbonitrile
CID 79110256
2-[[(3S,4S)-3-methyl-1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 95980423
2-[(4-methoxypyrrolidin-3-yl)amino]pyridine-3-carbonitrile
CID 74885215
N-[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]thiophene-2-carboxamide
CID 75394866
6-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137078060
2-[(1-oxothian-4-yl)amino]pyridine-3-carbonitrile
CID 115886619
2-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carbonitrile
CID 103703733
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 99850796

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 98874644) is 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile is CN1CC[C@H](Nc2ncccc2C#N)[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is SZEADQNAHUXGNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H16F2N4/c1-23-8-6-15(22-17-12(10-20)3-2-7-21-17)16(23)11-4-5-13(18)14(19)9-11/h2-5,7,9,15-16H,6,8H2,1H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 314.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 98874644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).