N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide

C27H35F2N5OS — CID 138671442

IUPACN-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5sc(CCC(C)(F)F)nc5C4)CC3)cccc2n1
InChIInChI=1S/C27H35F2N5OS/c1-27(28,29)13-10-25-31-23-17-34(15-12-24(23)36-25)14-11-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16,18-19H,6-15,17H2,1-2H3,(H,30,35)
InChIKeySWBDXLYGHQRFIV-UHFFFAOYSA-N
MW515.67 g/mol
LogP5.35
Rot. Bonds8

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

N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (PubChem CID 138671442) has the molecular formula C27H35F2N5OS and a molecular weight of 515.67 g/mol. Its IUPAC name is N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
PubChem CID138671442
Molecular FormulaC27H35F2N5OS
Molecular Weight515.67 g/mol
Exact Mass515.25
IUPAC NameN-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
SMILESCn1cc2c(C(=O)NC3CCC(CCN4CCc5sc(CCC(C)(F)F)nc5C4)CC3)cccc2n1
InChIInChI=1S/C27H35F2N5OS/c1-27(28,29)13-10-25-31-23-17-34(15-12-24(23)36-25)14-11-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16,18-19H,6-15,17H2,1-2H3,(H,30,35)
InChIKeySWBDXLYGHQRFIV-UHFFFAOYSA-N
XLogP5.35
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.67
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-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-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The IUPAC name of N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide (CID 138671442) is N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is Cn1cc2c(C(=O)NC3CCC(CCN4CCc5sc(CCC(C)(F)F)nc5C4)CC3)cccc2n1.
What is the InChIKey of N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
The InChIKey is SWBDXLYGHQRFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2N5OS/c1-27(28,29)13-10-25-31-23-17-34(15-12-24(23)36-25)14-11-18-6-8-19(9-7-18)30-26(35)20-4-3-5-22-21(20)16-33(2)32-22/h3-5,16,18-19H,6-15,17H2,1-2H3,(H,30,35).
What are the key properties of N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide?
N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide has a molecular weight of 515.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,3-difluorobutyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide is sourced from PubChem (CID 138671442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).