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

C36H37FN6O4 — CID 123171019

IUPACN-[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)C2CCC(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)
InChIKeyUEMBFPUPXGFQHE-UHFFFAOYSA-N
MW636.73 g/mol
LogP5.52
Rot. Bonds9

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

N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 123171019) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[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-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID123171019
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC NameN-[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)C2CCC(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)
InChIKeyUEMBFPUPXGFQHE-UHFFFAOYSA-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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Related Compounds

(S)-1-(4-fluorobenzyl)-N3-(4-methoxy-3,5-dimethylphenyl)-7-methyl-5-(1H-pyrrole-2-carbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3,7-dicarboxamide
CID 91864701
1-(1~{H}-indazol-5-ylcarbonyl)-5'-methoxy-1'-[2-oxidanylidene-2-[(2~{S})-2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]spiro[piperidine-4,3'-pyrrolo[3,2-b]pyridine]-2'-one
CID 130301889
Teplinovivint
CID 89451003
(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 162679119
{4-[({[5-(5-methoxypyridin-3-yl)-1H-indazol-3-yl]carbonyl}amino) methyl]piperidin-1-yl}acetic acid
CID 71714669
2-fluoro-4-(3-fluoro-4-methoxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705079
N-(cyclopropyl(pyridin-2-yl)methyl)-3-(4-((1-formylpiperidin-4-yl)oxy)phenyl)-1H-indazole-5-carboxamide
CID 86711045
sodium 5-[[4-[[(5-methoxy-1H-indazole-3-carbonyl)amino]methyl]piperidin-1-yl]methyl]pyridine-2-carboxylate
CID 89767330
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(6-methoxypyridin-3-yl)-1H-indazole-3-carboxamide
CID 89777934
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(4-methoxypyridin-3-yl)-1H-indazole-3-carboxamide
CID 89777943
N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-5-(5-methoxypyridin-3-yl)-1H-indazole-3-carboxamide
CID 89777949
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CID 89971850

Frequently Asked Questions

What is the IUPAC name of N-[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-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 123171019) is N-[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-[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-[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)C2CCC(NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)cc1.
What is the InChIKey of N-[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-UHFFFAOYSA-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).
What are the key properties of N-[1-[(2-fluoro-6-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)-methylcarbamoyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[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-[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 123171019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).