N-[(3R,6S)-6-(dimethylcarbamoyl)-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

C32H41FN6O3S — CID 91970864

IUPACN-[(3R,6S)-6-(dimethylcarbamoyl)-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)N(C)C
InChIInChI=1S/C32H41FN6O3S/c1-18-34-26-12-8-19(15-29(26)43-18)30-22-14-20(9-11-25(22)36-37-30)31(40)35-21-10-13-27(32(41)38(2)3)39(16-21)17-23-24(33)6-5-7-28(23)42-4/h5-8,12,15,20-22,25,27,30,36-37H,9-11,13-14,16-17H2,1-4H3,(H,35,40)/t20?,21-,22?,25?,27+,30?/m1/s1
InChIKeyIHWCRJWZWUMSKB-ZNPWTIGESA-N
MW608.78 g/mol
LogP3.92
Rot. Bonds7

About N-[(3R,6S)-6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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 91970864) has the molecular formula C32H41FN6O3S and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[(3R,6S)-6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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 CID91970864
Molecular FormulaC32H41FN6O3S
Molecular Weight608.78 g/mol
Exact Mass608.29
IUPAC NameN-[(3R,6S)-6-(dimethylcarbamoyl)-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)N(C)C
InChIInChI=1S/C32H41FN6O3S/c1-18-34-26-12-8-19(15-29(26)43-18)30-22-14-20(9-11-25(22)36-37-30)31(40)35-21-10-13-27(32(41)38(2)3)39(16-21)17-23-24(33)6-5-7-28(23)42-4/h5-8,12,15,20-22,25,27,30,36-37H,9-11,13-14,16-17H2,1-4H3,(H,35,40)/t20?,21-,22?,25?,27+,30?/m1/s1
InChIKeyIHWCRJWZWUMSKB-ZNPWTIGESA-N
XLogP3.92
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(3R,6S)-6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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 91970864) is N-[(3R,6S)-6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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)N(C)C.
What is the InChIKey of N-[(3R,6S)-6-(dimethylcarbamoyl)-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 IHWCRJWZWUMSKB-ZNPWTIGESA-N. The full InChI is InChI=1S/C32H41FN6O3S/c1-18-34-26-12-8-19(15-29(26)43-18)30-22-14-20(9-11-25(22)36-37-30)31(40)35-21-10-13-27(32(41)38(2)3)39(16-21)17-23-24(33)6-5-7-28(23)42-4/h5-8,12,15,20-22,25,27,30,36-37H,9-11,13-14,16-17H2,1-4H3,(H,35,40)/t20?,21-,22?,25?,27+,30?/m1/s1.
What are the key properties of N-[(3R,6S)-6-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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 608.78 g/mol, XLogP of 3.92, 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-(dimethylcarbamoyl)-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 91970864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).