2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide

C27H34F3N5O2S — CID 149107119

IUPAC2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESC[C@@H](Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)(F)F
InChIInChI=1S/C27H34F3N5O2S/c1-17(27(28,29)30)37-26-32-23-11-14-35(15-12-24(23)38-26)13-10-18-6-8-19(9-7-18)31-25(36)20-4-3-5-22-21(20)16-34(2)33-22/h3-5,16-19H,6-15H2,1-2H3,(H,31,36)/t17-,18?,19?/m1/s1
InChIKeyQVWNZRUILCXOBY-LMDPOFIKSA-N
MW549.66 g/mol
LogP5.14
Rot. Bonds7

About 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide

2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide (PubChem CID 149107119) has the molecular formula C27H34F3N5O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide
PubChem CID149107119
Molecular FormulaC27H34F3N5O2S
Molecular Weight549.66 g/mol
Exact Mass549.24
IUPAC Name2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide
SMILESC[C@@H](Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)(F)F
InChIInChI=1S/C27H34F3N5O2S/c1-17(27(28,29)30)37-26-32-23-11-14-35(15-12-24(23)38-26)13-10-18-6-8-19(9-7-18)31-25(36)20-4-3-5-22-21(20)16-34(2)33-22/h3-5,16-19H,6-15H2,1-2H3,(H,31,36)/t17-,18?,19?/m1/s1
InChIKeyQVWNZRUILCXOBY-LMDPOFIKSA-N
XLogP5.14
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide (CID 149107119) is 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide is C[C@@H](Oc1nc2c(s1)CCN(CCC1CCC(NC(=O)c3cccc4nn(C)cc34)CC1)CC2)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
The InChIKey is QVWNZRUILCXOBY-LMDPOFIKSA-N. The full InChI is InChI=1S/C27H34F3N5O2S/c1-17(27(28,29)30)37-26-32-23-11-14-35(15-12-24(23)38-26)13-10-18-6-8-19(9-7-18)31-25(36)20-4-3-5-22-21(20)16-34(2)33-22/h3-5,16-19H,6-15H2,1-2H3,(H,31,36)/t17-,18?,19?/m1/s1.
What are the key properties of 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide?
2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-[2-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]indazole-4-carboxamide is sourced from PubChem (CID 149107119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).