N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C33H39F3N6O3S — CID 91970871

IUPACN-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)CC[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C33H39F3N6O3S/c1-18-37-26-10-6-19(13-29(26)46-18)30-22-12-20(7-9-25(22)39-40-30)31(43)38-21-8-11-27(32(44)42-16-33(35,36)17-42)41(14-21)15-23-24(34)4-3-5-28(23)45-2/h3-6,10,13,20-22,25,27,30,39-40H,7-9,11-12,14-17H2,1-2H3,(H,38,43)/t20?,21-,22?,25?,27+,30?/m1/s1
InChIKeyFLHAPFYZYCJLFW-ZNPWTIGESA-N
MW656.78 g/mol
LogP4.31
Rot. Bonds7

About N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970871) has the molecular formula C33H39F3N6O3S and a molecular weight of 656.78 g/mol. Its IUPAC name is N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970871
Molecular FormulaC33H39F3N6O3S
Molecular Weight656.78 g/mol
Exact Mass656.28
IUPAC NameN-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)CC[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C33H39F3N6O3S/c1-18-37-26-10-6-19(13-29(26)46-18)30-22-12-20(7-9-25(22)39-40-30)31(43)38-21-8-11-27(32(44)42-16-33(35,36)17-42)41(14-21)15-23-24(34)4-3-5-28(23)45-2/h3-6,10,13,20-22,25,27,30,39-40H,7-9,11-12,14-17H2,1-2H3,(H,38,43)/t20?,21-,22?,25?,27+,30?/m1/s1
InChIKeyFLHAPFYZYCJLFW-ZNPWTIGESA-N
XLogP4.31
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.78
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970871) is N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nc(C)sc5c4)C3C2)CC[C@H]1C(=O)N1CC(F)(F)C1.
What is the InChIKey of N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is FLHAPFYZYCJLFW-ZNPWTIGESA-N. The full InChI is InChI=1S/C33H39F3N6O3S/c1-18-37-26-10-6-19(13-29(26)46-18)30-22-12-20(7-9-25(22)39-40-30)31(43)38-21-8-11-27(32(44)42-16-33(35,36)17-42)41(14-21)15-23-24(34)4-3-5-28(23)45-2/h3-6,10,13,20-22,25,27,30,39-40H,7-9,11-12,14-17H2,1-2H3,(H,38,43)/t20?,21-,22?,25?,27+,30?/m1/s1.
What are the key properties of N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 656.78 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-1,3-benzothiazol-6-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).