(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide

C24H26ClN3O2S — CID 143834579

IUPAC(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
SMILESO=C1CC[C@H](C[C@@H](C(=O)Nc2cnc(Cl)cn2)c2ccc(SC3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C24H26ClN3O2S/c25-22-12-27-23(13-26-22)28-24(30)20(10-14-1-5-17(29)9-14)16-4-8-21(31-18-6-7-18)19(11-16)15-2-3-15/h4,8,11-15,18,20H,1-3,5-7,9-10H2,(H,27,28,30)/t14-,20+/m0/s1
InChIKeyGJBGJJDOIWRMQH-VBKZILBWSA-N
MW456.01 g/mol
LogP5.74
Rot. Bonds8

About (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide

(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide (PubChem CID 143834579) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
PubChem CID143834579
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
SMILESO=C1CC[C@H](C[C@@H](C(=O)Nc2cnc(Cl)cn2)c2ccc(SC3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C24H26ClN3O2S/c25-22-12-27-23(13-26-22)28-24(30)20(10-14-1-5-17(29)9-14)16-4-8-21(31-18-6-7-18)19(11-16)15-2-3-15/h4,8,11-15,18,20H,1-3,5-7,9-10H2,(H,27,28,30)/t14-,20+/m0/s1
InChIKeyGJBGJJDOIWRMQH-VBKZILBWSA-N
XLogP5.74
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The IUPAC name of (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide (CID 143834579) is (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The canonical SMILES for (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide is O=C1CC[C@H](C[C@@H](C(=O)Nc2cnc(Cl)cn2)c2ccc(SC3CC3)c(C3CC3)c2)C1.
What is the InChIKey of (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
The InChIKey is GJBGJJDOIWRMQH-VBKZILBWSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c25-22-12-27-23(13-26-22)28-24(30)20(10-14-1-5-17(29)9-14)16-4-8-21(31-18-6-7-18)19(11-16)15-2-3-15/h4,8,11-15,18,20H,1-3,5-7,9-10H2,(H,27,28,30)/t14-,20+/m0/s1.
What are the key properties of (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide?
(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide has a molecular weight of 456.01 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide is sourced from PubChem (CID 143834579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).