1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one

C26H36F2N4O2S — CID 161190851

IUPAC1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CC2CCC(CCN3CCc4sc(OC5CCC(F)(F)C5)nc4C3)CC2)cn1
InChIInChI=1S/C26H36F2N4O2S/c1-31-16-20(15-29-31)13-21(33)12-19-4-2-18(3-5-19)7-10-32-11-8-24-23(17-32)30-25(35-24)34-22-6-9-26(27,28)14-22/h15-16,18-19,22H,2-14,17H2,1H3
InChIKeyUTRWSZMKSMBVPZ-UHFFFAOYSA-N
MW506.66 g/mol
LogP5.20
Rot. Bonds9

About 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one

1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one (PubChem CID 161190851) has the molecular formula C26H36F2N4O2S and a molecular weight of 506.66 g/mol. Its IUPAC name is 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one
PubChem CID161190851
Molecular FormulaC26H36F2N4O2S
Molecular Weight506.66 g/mol
Exact Mass506.25
IUPAC Name1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)CC2CCC(CCN3CCc4sc(OC5CCC(F)(F)C5)nc4C3)CC2)cn1
InChIInChI=1S/C26H36F2N4O2S/c1-31-16-20(15-29-31)13-21(33)12-19-4-2-18(3-5-19)7-10-32-11-8-24-23(17-32)30-25(35-24)34-22-6-9-26(27,28)14-22/h15-16,18-19,22H,2-14,17H2,1H3
InChIKeyUTRWSZMKSMBVPZ-UHFFFAOYSA-N
XLogP5.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one (CID 161190851) is 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one is Cn1cc(CC(=O)CC2CCC(CCN3CCc4sc(OC5CCC(F)(F)C5)nc4C3)CC2)cn1.
What is the InChIKey of 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one?
The InChIKey is UTRWSZMKSMBVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N4O2S/c1-31-16-20(15-29-31)13-21(33)12-19-4-2-18(3-5-19)7-10-32-11-8-24-23(17-32)30-25(35-24)34-22-6-9-26(27,28)14-22/h15-16,18-19,22H,2-14,17H2,1H3.
What are the key properties of 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one?
1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one has a molecular weight of 506.66 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(3,3-difluorocyclopentyl)oxy-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-3-(1-methylpyrazol-4-yl)propan-2-one is sourced from PubChem (CID 161190851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).