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)-1H-indazole-5-carboxamide

C33H31F3N6O3S — CID 89499349

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)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C33H31F3N6O3S/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/h3-7,9-10,12-13,21,27H,8,11,14-17H2,1-2H3,(H,38,43)(H,39,40)/t21-,27+/m1/s1
InChIKeyMMYLFCPVLDYFOW-ZBLYBZFDSA-N
MW648.71 g/mol
LogP5.54
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)-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)-1H-indazole-5-carboxamide (PubChem CID 89499349) has the molecular formula C33H31F3N6O3S and a molecular weight of 648.71 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)-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)-1H-indazole-5-carboxamide
PubChem CID89499349
Molecular FormulaC33H31F3N6O3S
Molecular Weight648.71 g/mol
Exact Mass648.21
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)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nc(C)sc5c4)c3c2)CC[C@H]1C(=O)N1CC(F)(F)C1
InChIInChI=1S/C33H31F3N6O3S/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/h3-7,9-10,12-13,21,27H,8,11,14-17H2,1-2H3,(H,38,43)(H,39,40)/t21-,27+/m1/s1
InChIKeyMMYLFCPVLDYFOW-ZBLYBZFDSA-N
XLogP5.54
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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)-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)-1H-indazole-5-carboxamide (CID 89499349) 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)-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)-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)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-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)-1H-indazole-5-carboxamide?
The InChIKey is MMYLFCPVLDYFOW-ZBLYBZFDSA-N. The full InChI is InChI=1S/C33H31F3N6O3S/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/h3-7,9-10,12-13,21,27H,8,11,14-17H2,1-2H3,(H,38,43)(H,39,40)/t21-,27+/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)-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)-1H-indazole-5-carboxamide has a molecular weight of 648.71 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89499349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).