[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid

C25H28FN5O3 — CID 123411792

IUPAC[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O3/c1-2-31(25(33)34)22-16-30(15-21(22)18-4-6-20(26)7-5-18)24(32)19-9-11-29(12-10-19)23-8-3-17(13-27)14-28-23/h3-8,14,19,21-22H,2,9-12,15-16H2,1H3,(H,33,34)/t21-,22+/m0/s1
InChIKeyZRXWHDSUXXFALW-FCHUYYIVSA-N
MW465.53 g/mol
LogP3.30
Rot. Bonds5

About [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid

[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123411792) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123411792
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C25H28FN5O3/c1-2-31(25(33)34)22-16-30(15-21(22)18-4-6-20(26)7-5-18)24(32)19-9-11-29(12-10-19)23-8-3-17(13-27)14-28-23/h3-8,14,19,21-22H,2,9-12,15-16H2,1H3,(H,33,34)/t21-,22+/m0/s1
InChIKeyZRXWHDSUXXFALW-FCHUYYIVSA-N
XLogP3.30
TPSA100.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(4-fluorophenyl) N-[4-(4-chloro-3-fluorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989273
[(3S,4R)-4-(4-chloro-3-fluorophenyl)-1-[1-(6-cyanopyridazin-3-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123720500
[(3R,4S)-4-(4-chlorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
CID 123737498
cyclopropylmethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302981
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-[5-(1-hydroxyethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989139
4,4,4-trifluorobutyl N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753203
(4-fluorophenyl) N-[4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
CID 75989744
(4-cyano-2-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75988570
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
(4-methylphenyl) N-ethyl-N-[4-(4-fluorophenyl)-1-[1-(5-methylsulfonyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]carbamate
CID 123351236
6-[4-[(3R,4S)-3-(4-chlorophenyl)-4-(methylamino)pyrrolidine-1-carbonyl]piperidin-1-yl]pyridine-3-carbonitrile
CID 67233823

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid (CID 123411792) is [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is ZRXWHDSUXXFALW-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-2-31(25(33)34)22-16-30(15-21(22)18-4-6-20(26)7-5-18)24(32)19-9-11-29(12-10-19)23-8-3-17(13-27)14-28-23/h3-8,14,19,21-22H,2,9-12,15-16H2,1H3,(H,33,34)/t21-,22+/m0/s1.
What are the key properties of [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid?
[(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 465.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[1-(5-cyano-2-pyridinyl)piperidine-4-carbonyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123411792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).