3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid

C20H23F2N5O4 — CID 87242999

IUPAC3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NCCF)Nc1cn(-c2cccc(F)c2)cc1C(=O)NC1CCCN(C(=O)O)C1
InChIInChI=1S/C20H23F2N5O4/c21-6-7-23-19(29)25-17-12-27(15-5-1-3-13(22)9-15)11-16(17)18(28)24-14-4-2-8-26(10-14)20(30)31/h1,3,5,9,11-12,14H,2,4,6-8,10H2,(H,24,28)(H,30,31)(H2,23,25,29)
InChIKeyAIPXLPOHZLGVES-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.58
Rot. Bonds6

About 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid

3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 87242999) has the molecular formula C20H23F2N5O4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID87242999
Molecular FormulaC20H23F2N5O4
Molecular Weight435.43 g/mol
Exact Mass435.17
IUPAC Name3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NCCF)Nc1cn(-c2cccc(F)c2)cc1C(=O)NC1CCCN(C(=O)O)C1
InChIInChI=1S/C20H23F2N5O4/c21-6-7-23-19(29)25-17-12-27(15-5-1-3-13(22)9-15)11-16(17)18(28)24-14-4-2-8-26(10-14)20(30)31/h1,3,5,9,11-12,14H,2,4,6-8,10H2,(H,24,28)(H,30,31)(H2,23,25,29)
InChIKeyAIPXLPOHZLGVES-UHFFFAOYSA-N
XLogP2.58
TPSA115.70 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-(carbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 67030764
4-(cyclopropylmethylcarbamoylamino)-1-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]pyrrole-3-carboxamide
CID 44547267
(3S)-3-[[4-(carbamoylamino)-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 150387818
tert-butyl (3S)-3-[[1-(3-fluorophenyl)-4-(2-oxopentyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 58271028
tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
CID 58271057
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 66915105
(3R)-3-[(3-fluorosulfonyloxybenzoyl)amino]piperidine-1-carboxylic acid
CID 174219414
N-cyclopentyl-1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936868
(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 143003386
N-[(3R)-1-benzoylpiperidin-3-yl]-3,5-difluorobenzamide
CID 95276175
1-[1-(3-fluorophenyl)piperidin-4-yl]-3-(2-hydroxyethyl)urea
CID 111437646
N-[(3S)-1-benzoylpiperidin-3-yl]-3,5-difluorobenzamide
CID 95276174

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid (CID 87242999) is 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid is O=C(NCCF)Nc1cn(-c2cccc(F)c2)cc1C(=O)NC1CCCN(C(=O)O)C1.
What is the InChIKey of 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is AIPXLPOHZLGVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O4/c21-6-7-23-19(29)25-17-12-27(15-5-1-3-13(22)9-15)11-16(17)18(28)24-14-4-2-8-26(10-14)20(30)31/h1,3,5,9,11-12,14H,2,4,6-8,10H2,(H,24,28)(H,30,31)(H2,23,25,29).
What are the key properties of 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid?
3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 435.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 87242999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).