N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide

C25H31F2N5O3S — CID 138672052

IUPACN-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5sc(OCC(C)(F)F)nc5C4)OC3)cccc2n1
InChIInChI=1S/C25H31F2N5O3S/c1-25(26,27)15-35-24-29-21-13-32(11-9-22(21)36-24)10-8-17-7-6-16(14-34-17)28-23(33)18-4-3-5-20-19(18)12-31(2)30-20/h3-5,12,16-17H,6-11,13-15H2,1-2H3,(H,28,33)/t16-,17+/m0/s1
InChIKeyLTTSIPSINNACBY-DLBZAZTESA-N
MW519.62 g/mol
LogP3.79
Rot. Bonds8

About N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide

N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide (PubChem CID 138672052) has the molecular formula C25H31F2N5O3S and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
PubChem CID138672052
Molecular FormulaC25H31F2N5O3S
Molecular Weight519.62 g/mol
Exact Mass519.21
IUPAC NameN-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5sc(OCC(C)(F)F)nc5C4)OC3)cccc2n1
InChIInChI=1S/C25H31F2N5O3S/c1-25(26,27)15-35-24-29-21-13-32(11-9-22(21)36-24)10-8-17-7-6-16(14-34-17)28-23(33)18-4-3-5-20-19(18)12-31(2)30-20/h3-5,12,16-17H,6-11,13-15H2,1-2H3,(H,28,33)/t16-,17+/m0/s1
InChIKeyLTTSIPSINNACBY-DLBZAZTESA-N
XLogP3.79
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide (CID 138672052) is N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)N[C@H]3CC[C@H](CCN4CCc5sc(OCC(C)(F)F)nc5C4)OC3)cccc2n1.
What is the InChIKey of N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide?
The InChIKey is LTTSIPSINNACBY-DLBZAZTESA-N. The full InChI is InChI=1S/C25H31F2N5O3S/c1-25(26,27)15-35-24-29-21-13-32(11-9-22(21)36-24)10-8-17-7-6-16(14-34-17)28-23(33)18-4-3-5-20-19(18)12-31(2)30-20/h3-5,12,16-17H,6-11,13-15H2,1-2H3,(H,28,33)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide?
N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide has a molecular weight of 519.62 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]oxan-3-yl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138672052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).