N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

C33H32FN7O3 — CID 89499257

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1cccnc1
InChIInChI=1S/C33H32FN7O3/c1-20-15-21(12-14-36-20)31-25-16-22(8-10-28(25)39-40-31)32(42)38-24-9-11-29(33(43)37-23-5-4-13-35-17-23)41(18-24)19-26-27(34)6-3-7-30(26)44-2/h3-8,10,12-17,24,29H,9,11,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,39,40)/t24-,29+/m1/s1
InChIKeyVLWYGJMAIORFPU-GIGWZHCTSA-N
MW593.66 g/mol
LogP4.88
Rot. Bonds8

About N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 89499257) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID89499257
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1cccnc1
InChIInChI=1S/C33H32FN7O3/c1-20-15-21(12-14-36-20)31-25-16-22(8-10-28(25)39-40-31)32(42)38-24-9-11-29(33(43)37-23-5-4-13-35-17-23)41(18-24)19-26-27(34)6-3-7-30(26)44-2/h3-8,10,12-17,24,29H,9,11,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,39,40)/t24-,29+/m1/s1
InChIKeyVLWYGJMAIORFPU-GIGWZHCTSA-N
XLogP4.88
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 89499257) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)Nc1cccnc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is VLWYGJMAIORFPU-GIGWZHCTSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-20-15-21(12-14-36-20)31-25-16-22(8-10-28(25)39-40-31)32(42)38-24-9-11-29(33(43)37-23-5-4-13-35-17-23)41(18-24)19-26-27(34)6-3-7-30(26)44-2/h3-8,10,12-17,24,29H,9,11,18-19H2,1-2H3,(H,37,43)(H,38,42)(H,39,40)/t24-,29+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 593.66 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-(pyridin-3-ylcarbamoyl)piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 89499257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).