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

C33H31FN8O3S — CID 88875644

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C33H31FN8O3S/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/h3-7,9-10,12-16,22,28H,8,11,17-18H2,1-2H3,(H,36,43)(H,38,39)(H,35,37,44)/t22-,28+/m1/s1
InChIKeyHVGJIILNAJMXMH-DFHRPNOPSA-N
MW638.73 g/mol
LogP5.12
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)-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)-1H-indazole-5-carboxamide (PubChem CID 88875644) has the molecular formula C33H31FN8O3S and a molecular weight of 638.73 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)-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)-1H-indazole-5-carboxamide
PubChem CID88875644
Molecular FormulaC33H31FN8O3S
Molecular Weight638.73 g/mol
Exact Mass638.22
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc5nn(C)cc5c4)c3c2)CC[C@H]1C(=O)Nc1nccs1
InChIInChI=1S/C33H31FN8O3S/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/h3-7,9-10,12-16,22,28H,8,11,17-18H2,1-2H3,(H,36,43)(H,38,39)(H,35,37,44)/t22-,28+/m1/s1
InChIKeyHVGJIILNAJMXMH-DFHRPNOPSA-N
XLogP5.12
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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)-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)-1H-indazole-5-carboxamide (CID 88875644) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(1,3-thiazol-2-ylcarbamoyl)piperidin-3-yl]-3-(2-methylindazol-5-yl)-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)-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)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-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)-1H-indazole-5-carboxamide?
The InChIKey is HVGJIILNAJMXMH-DFHRPNOPSA-N. The full InChI is InChI=1S/C33H31FN8O3S/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/h3-7,9-10,12-16,22,28H,8,11,17-18H2,1-2H3,(H,36,43)(H,38,39)(H,35,37,44)/t22-,28+/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)-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)-1H-indazole-5-carboxamide has a molecular weight of 638.73 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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)-1H-indazole-5-carboxamide is sourced from PubChem (CID 88875644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).