[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol

C28H31F4N5OS — CID 170717624

IUPAC[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
SMILESOC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc(C4CC(F)(F)CN4)cc3F)cn12
InChIInChI=1S/C28H31F4N5OS/c29-19-6-10-36(11-7-19)9-1-8-33-26(38)18-3-5-24-25(13-18)39-27-35-23(15-37(24)27)20-4-2-17(12-21(20)30)22-14-28(31,32)16-34-22/h2-5,12-13,15,19,22,26,33-34,38H,1,6-11,14,16H2
InChIKeyGNJCMYSAFIOVEB-UHFFFAOYSA-N
MW561.65 g/mol
LogP5.43
Rot. Bonds8

About [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol

[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol (PubChem CID 170717624) has the molecular formula C28H31F4N5OS and a molecular weight of 561.65 g/mol. Its IUPAC name is [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol.

Molecular Properties

Compound Name[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
PubChem CID170717624
Molecular FormulaC28H31F4N5OS
Molecular Weight561.65 g/mol
Exact Mass561.22
IUPAC Name[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
SMILESOC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc(C4CC(F)(F)CN4)cc3F)cn12
InChIInChI=1S/C28H31F4N5OS/c29-19-6-10-36(11-7-19)9-1-8-33-26(38)18-3-5-24-25(13-18)39-27-35-23(15-37(24)27)20-4-2-17(12-21(20)30)22-14-28(31,32)16-34-22/h2-5,12-13,15,19,22,26,33-34,38H,1,6-11,14,16H2
InChIKeyGNJCMYSAFIOVEB-UHFFFAOYSA-N
XLogP5.43
TPSA64.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The IUPAC name of [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol (CID 170717624) is [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol.
What is the SMILES notation for [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The canonical SMILES for [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol is OC(NCCCN1CCC(F)CC1)c1ccc2c(c1)sc1nc(-c3ccc(C4CC(F)(F)CN4)cc3F)cn12.
What is the InChIKey of [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
The InChIKey is GNJCMYSAFIOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5OS/c29-19-6-10-36(11-7-19)9-1-8-33-26(38)18-3-5-24-25(13-18)39-27-35-23(15-37(24)27)20-4-2-17(12-21(20)30)22-14-28(31,32)16-34-22/h2-5,12-13,15,19,22,26,33-34,38H,1,6-11,14,16H2.
What are the key properties of [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol?
[2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol has a molecular weight of 561.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4,4-difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol is sourced from PubChem (CID 170717624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).