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

C33H39FN8O3S — CID 91970865

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C33H39FN8O3S/c1-41-16-21-14-19(6-9-26(21)40-41)30-23-15-20(7-10-27(23)38-39-30)31(43)36-22-8-11-28(32(44)37-33-35-12-13-46-33)42(17-22)18-24-25(34)4-3-5-29(24)45-2/h3-6,9,12-14,16,20,22-23,27-28,30,38-39H,7-8,10-11,15,17-18H2,1-2H3,(H,36,43)(H,35,37,44)/t20?,22-,23?,27?,28+,30?/m1/s1
InChIKeyAFWUXDLDOQFFJK-ZNJLFUFVSA-N
MW646.79 g/mol
LogP3.90
Rot. Bonds8

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970865) has the molecular formula C33H39FN8O3S and a molecular weight of 646.79 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
PubChem CID91970865
Molecular FormulaC33H39FN8O3S
Molecular Weight646.79 g/mol
Exact Mass646.28
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C33H39FN8O3S/c1-41-16-21-14-19(6-9-26(21)40-41)30-23-15-20(7-10-27(23)38-39-30)31(43)36-22-8-11-28(32(44)37-33-35-12-13-46-33)42(17-22)18-24-25(34)4-3-5-29(24)45-2/h3-6,9,12-14,16,20,22-23,27-28,30,38-39H,7-8,10-11,15,17-18H2,1-2H3,(H,36,43)(H,35,37,44)/t20?,22-,23?,27?,28+,30?/m1/s1
InChIKeyAFWUXDLDOQFFJK-ZNJLFUFVSA-N
XLogP3.90
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970865) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)C2CCC3NNC(c4ccc5nn(C)cc5c4)C3C2)CC[C@H]1C(=O)Nc1nccs1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
The InChIKey is AFWUXDLDOQFFJK-ZNJLFUFVSA-N. The full InChI is InChI=1S/C33H39FN8O3S/c1-41-16-21-14-19(6-9-26(21)40-41)30-23-15-20(7-10-27(23)38-39-30)31(43)36-22-8-11-28(32(44)37-33-35-12-13-46-33)42(17-22)18-24-25(34)4-3-5-29(24)45-2/h3-6,9,12-14,16,20,22-23,27-28,30,38-39H,7-8,10-11,15,17-18H2,1-2H3,(H,36,43)(H,35,37,44)/t20?,22-,23?,27?,28+,30?/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 646.79 g/mol, XLogP of 3.90, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).