1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]

C25H25ClN4S — CID 166781280

IUPAC1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESClc1c(Sc2cnc(N3CCC4(CC3)Cc3ccccc3C4)cn2)ccnc1C1CC1
InChIInChI=1S/C25H25ClN4S/c26-23-20(7-10-27-24(23)17-5-6-17)31-22-16-28-21(15-29-22)30-11-8-25(9-12-30)13-18-3-1-2-4-19(18)14-25/h1-4,7,10,15-17H,5-6,8-9,11-14H2
InChIKeyGZJWYVNIRIFZIN-UHFFFAOYSA-N
MW449.02 g/mol
LogP5.94
Rot. Bonds4

About 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]

1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine] (PubChem CID 166781280) has the molecular formula C25H25ClN4S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine].

Molecular Properties

Compound Name1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
PubChem CID166781280
Molecular FormulaC25H25ClN4S
Molecular Weight449.02 g/mol
Exact Mass448.15
IUPAC Name1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]
SMILESClc1c(Sc2cnc(N3CCC4(CC3)Cc3ccccc3C4)cn2)ccnc1C1CC1
InChIInChI=1S/C25H25ClN4S/c26-23-20(7-10-27-24(23)17-5-6-17)31-22-16-28-21(15-29-22)30-11-8-25(9-12-30)13-18-3-1-2-4-19(18)14-25/h1-4,7,10,15-17H,5-6,8-9,11-14H2
InChIKeyGZJWYVNIRIFZIN-UHFFFAOYSA-N
XLogP5.94
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]?
The IUPAC name of 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine] (CID 166781280) is 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine].
What is the SMILES notation for 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]?
The canonical SMILES for 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine] is Clc1c(Sc2cnc(N3CCC4(CC3)Cc3ccccc3C4)cn2)ccnc1C1CC1.
What is the InChIKey of 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]?
The InChIKey is GZJWYVNIRIFZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4S/c26-23-20(7-10-27-24(23)17-5-6-17)31-22-16-28-21(15-29-22)30-11-8-25(9-12-30)13-18-3-1-2-4-19(18)14-25/h1-4,7,10,15-17H,5-6,8-9,11-14H2.
What are the key properties of 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]?
1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine] has a molecular weight of 449.02 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-[(3-chloro-2-cyclopropyl-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine] is sourced from PubChem (CID 166781280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).