6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

C23H26ClN5O — CID 67233823

IUPAC6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCN[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O/c1-26-21-15-29(14-20(21)17-3-5-19(24)6-4-17)23(30)18-8-10-28(11-9-18)22-7-2-16(12-25)13-27-22/h2-7,13,18,20-21,26H,8-11,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyMQHMMIOSRTYQJN-LEWJYISDSA-N
MW423.95 g/mol
LogP3.04
Rot. Bonds4

About 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile

6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 67233823) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID67233823
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
SMILESCN[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN5O/c1-26-21-15-29(14-20(21)17-3-5-19(24)6-4-17)23(30)18-8-10-28(11-9-18)22-7-2-16(12-25)13-27-22/h2-7,13,18,20-21,26H,8-11,14-15H2,1H3/t20-,21+/m0/s1
InChIKeyMQHMMIOSRTYQJN-LEWJYISDSA-N
XLogP3.04
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile with MolForge

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Related Compounds

[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123911998
6-[1-[(3S,4S)-3-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]piperidin-4-yl]ethylamino]pyridine-3-carbonitrile
CID 59438121
6-[4-[(3S,4S)-4-[(1S)-1-(4-chlorophenoxy)ethyl]-3-(4-chlorophenyl)piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 46870980
propan-2-yl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303020
cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302981
6-[4-[3-(4-chlorophenyl)-4-[1-(4-cyanophenoxy)ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 75238490
(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988570
(1-methylcyclopentyl) N-[(4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 163847922
4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753203
6-[4-[(3S,4S)-3-(4-chlorophenyl)-4-[(1S)-1-[(5-fluoro-2-pyridinyl)oxy]ethyl]piperidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 46870977
[4-(trifluoromethyl)cyclohexyl] N-[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamate
CID 90191328
1-(5-cyano-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 47135971

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile (CID 67233823) is 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is CN[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MQHMMIOSRTYQJN-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-26-21-15-29(14-20(21)17-3-5-19(24)6-4-17)23(30)18-8-10-28(11-9-18)22-7-2-16(12-25)13-27-22/h2-7,13,18,20-21,26H,8-11,14-15H2,1H3/t20-,21+/m0/s1.
What are the key properties of 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile?
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 423.95 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67233823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).