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

C36H37FN6O4 — CID 70653077

IUPACN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C36H37FN6O4/c1-22-18-23(16-17-38-22)34-28-19-24(8-14-31(28)40-41-34)35(44)39-25-9-15-32(36(45)42(2)26-10-12-27(46-3)13-11-26)43(20-25)21-29-30(37)6-5-7-33(29)47-4/h5-8,10-14,16-19,25,32H,9,15,20-21H2,1-4H3,(H,39,44)(H,40,41)/t25-,32+/m1/s1
InChIKeyUEMBFPUPXGFQHE-GOXGLGGOSA-N
MW636.73 g/mol
LogP5.52
Rot. Bonds9

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

N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70653077) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70653077
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC NameN-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1
InChIInChI=1S/C36H37FN6O4/c1-22-18-23(16-17-38-22)34-28-19-24(8-14-31(28)40-41-34)35(44)39-25-9-15-32(36(45)42(2)26-10-12-27(46-3)13-11-26)43(20-25)21-29-30(37)6-5-7-33(29)47-4/h5-8,10-14,16-19,25,32H,9,15,20-21H2,1-4H3,(H,39,44)(H,40,41)/t25-,32+/m1/s1
InChIKeyUEMBFPUPXGFQHE-GOXGLGGOSA-N
XLogP5.52
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.73
LogP ≤ 55.52
H-Bond Donors ≤ 52
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-[(4-methoxyphenyl)-methylcarbamoyl]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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70653077) is N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]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-[(4-methoxyphenyl)-methylcarbamoyl]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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1.
What is the InChIKey of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is UEMBFPUPXGFQHE-GOXGLGGOSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-22-18-23(16-17-38-22)34-28-19-24(8-14-31(28)40-41-34)35(44)39-25-9-15-32(36(45)42(2)26-10-12-27(46-3)13-11-26)43(20-25)21-29-30(37)6-5-7-33(29)47-4/h5-8,10-14,16-19,25,32H,9,15,20-21H2,1-4H3,(H,39,44)(H,40,41)/t25-,32+/m1/s1.
What are the key properties of N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 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-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70653077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).