4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide

C28H36F5N5O3S — CID 134188970

IUPAC4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)C4=CC(S(F)(F)(F)(F)F)=CCC4)CC3)cc12
InChIInChI=1S/C28H36F5N5O3S/c1-20-24(27(39)34-9-12-36-13-15-41-16-14-36)5-6-26-25(20)19-38(35-26)18-21-7-10-37(11-8-21)28(40)22-3-2-4-23(17-22)42(29,30,31,32)33/h4-6,17,19,21H,2-3,7-16,18H2,1H3,(H,34,39)
InChIKeyKNYOHPHJMIKYTJ-UHFFFAOYSA-N
MW617.69 g/mol
LogP5.55
Rot. Bonds8

About 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide

4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide (PubChem CID 134188970) has the molecular formula C28H36F5N5O3S and a molecular weight of 617.69 g/mol. Its IUPAC name is 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide
PubChem CID134188970
Molecular FormulaC28H36F5N5O3S
Molecular Weight617.69 g/mol
Exact Mass617.25
IUPAC Name4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide
SMILESCc1c(C(=O)NCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)C4=CC(S(F)(F)(F)(F)F)=CCC4)CC3)cc12
InChIInChI=1S/C28H36F5N5O3S/c1-20-24(27(39)34-9-12-36-13-15-41-16-14-36)5-6-26-25(20)19-38(35-26)18-21-7-10-37(11-8-21)28(40)22-3-2-4-23(17-22)42(29,30,31,32)33/h4-6,17,19,21H,2-3,7-16,18H2,1H3,(H,34,39)
InChIKeyKNYOHPHJMIKYTJ-UHFFFAOYSA-N
XLogP5.55
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.69
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide with MolForge

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Related Compounds

1-[4-methyl-2-[[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-4-morpholin-4-ylbutan-1-one
CID 147285549
[4-(4-fluorophenoxy)phenyl]-[4-[[4-methyl-5-[(2-morpholin-4-ylethylamino)methyl]indazol-2-yl]methyl]piperidin-1-yl]methanone
CID 123165472
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 71581997
2-[[1-[4-(4-tert-butylphenoxy)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 71581596
2-[[1-(4-bromobenzoyl)piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
CID 71582539
4-methoxy-1-[4-methyl-2-[[1-(4-morpholin-4-ylbenzoyl)piperidin-4-yl]methyl]indazol-5-yl]butan-1-one
CID 162125914
4-methyl-N-pentyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazole-5-carboxamide
CID 150691537
2-[[1-[4-(4-fluorophenoxy)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]indazole-5-carboxamide
CID 71581996
2-[[1-(4-cyclopropylcyclohexa-1,3-diene-1-carbonyl)azetidin-3-yl]methyl]-N-(2-methoxyethyl)-4-methylindazole-5-carboxamide
CID 123365370
N-(cyclobutylmethyl)-2-[[1-[4-[4-(1,1-difluoroprop-2-enyl)phenoxy]cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]-4-methylindazole-5-carboxamide
CID 123242392
6-methyl-N-(2-morpholin-4-ylethyl)-2-[[4-[3-(pentafluoro-λ6-sulfanyl)benzoyl]cyclooctyl]methyl]indazole-5-carboxamide
CID 134188982
2-(azetidin-3-ylmethyl)-N-(2-cyclobutyloxyethyl)-4-methylindazole-5-carboxamide;hydrochloride
CID 141455120

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The IUPAC name of 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide (CID 134188970) is 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide.
What is the SMILES notation for 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The canonical SMILES for 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide is Cc1c(C(=O)NCCN2CCOCC2)ccc2nn(CC3CCN(C(=O)C4=CC(S(F)(F)(F)(F)F)=CCC4)CC3)cc12.
What is the InChIKey of 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
The InChIKey is KNYOHPHJMIKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F5N5O3S/c1-20-24(27(39)34-9-12-36-13-15-41-16-14-36)5-6-26-25(20)19-38(35-26)18-21-7-10-37(11-8-21)28(40)22-3-2-4-23(17-22)42(29,30,31,32)33/h4-6,17,19,21H,2-3,7-16,18H2,1H3,(H,34,39).
What are the key properties of 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide?
4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide has a molecular weight of 617.69 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-morpholin-4-ylethyl)-2-[[1-[3-(pentafluoro-λ6-sulfanyl)cyclohexa-1,3-diene-1-carbonyl]piperidin-4-yl]methyl]indazole-5-carboxamide is sourced from PubChem (CID 134188970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).