N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C27H35F2N5O2S — CID 146885118

IUPACN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F
InChIInChI=1S/C27H35F2N5O2S/c1-17(25(28)29)36-27-31-23-11-14-34(15-12-24(23)37-27)13-10-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16-19,25H,6-15H2,1-2H3,(H,30,35)
InChIKeySVQMUKSPRVEFME-UHFFFAOYSA-N
MW531.67 g/mol
LogP4.84
Rot. Bonds8

About N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 146885118) has the molecular formula C27H35F2N5O2S and a molecular weight of 531.67 g/mol. Its IUPAC name is N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID146885118
Molecular FormulaC27H35F2N5O2S
Molecular Weight531.67 g/mol
Exact Mass531.25
IUPAC NameN-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F
InChIInChI=1S/C27H35F2N5O2S/c1-17(25(28)29)36-27-31-23-11-14-34(15-12-24(23)37-27)13-10-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16-19,25H,6-15H2,1-2H3,(H,30,35)
InChIKeySVQMUKSPRVEFME-UHFFFAOYSA-N
XLogP4.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 146885118) is N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is CC(Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)F.
What is the InChIKey of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is SVQMUKSPRVEFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5O2S/c1-17(25(28)29)36-27-31-23-11-14-34(15-12-24(23)37-27)13-10-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16-19,25H,6-15H2,1-2H3,(H,30,35).
What are the key properties of N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 531.67 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(1,1-difluoropropan-2-yloxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 146885118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).