[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid

C24H27ClN6O3 — CID 123805095

IUPAC[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@]1(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN6O3/c1-2-31(23(33)34)24(15-27-13-20(24)16-3-5-18(25)6-4-16)22(32)17-7-9-30(10-8-17)21-14-28-19(11-26)12-29-21/h3-6,12,14,17,20,27H,2,7-10,13,15H2,1H3,(H,33,34)/t20-,24+/m1/s1
InChIKeyDYDBZJGXDHCCCM-YKSBVNFPSA-N
MW482.97 g/mol
LogP2.91
Rot. Bonds6

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

[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (PubChem CID 123805095) has the molecular formula C24H27ClN6O3 and a molecular weight of 482.97 g/mol. Its IUPAC name is [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
PubChem CID123805095
Molecular FormulaC24H27ClN6O3
Molecular Weight482.97 g/mol
Exact Mass482.18
IUPAC Name[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@]1(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)CNC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN6O3/c1-2-31(23(33)34)24(15-27-13-20(24)16-3-5-18(25)6-4-16)22(32)17-7-9-30(10-8-17)21-14-28-19(11-26)12-29-21/h3-6,12,14,17,20,27H,2,7-10,13,15H2,1H3,(H,33,34)/t20-,24+/m1/s1
InChIKeyDYDBZJGXDHCCCM-YKSBVNFPSA-N
XLogP2.91
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The IUPAC name of [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid (CID 123805095) is [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid.
What is the SMILES notation for [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The canonical SMILES for [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@]1(C(=O)C2CCN(c3cnc(C#N)cn3)CC2)CNC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
The InChIKey is DYDBZJGXDHCCCM-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H27ClN6O3/c1-2-31(23(33)34)24(15-27-13-20(24)16-3-5-18(25)6-4-16)22(32)17-7-9-30(10-8-17)21-14-28-19(11-26)12-29-21/h3-6,12,14,17,20,27H,2,7-10,13,15H2,1H3,(H,33,34)/t20-,24+/m1/s1.
What are the key properties of [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid?
[(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid has a molecular weight of 482.97 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-chlorophenyl)-3-[1-(5-cyanopyrazin-2-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-ethylcarbamic acid is sourced from PubChem (CID 123805095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).