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

C35H41FN8O4 — CID 70652677

IUPACN-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C35H41FN8O4/c1-4-37-35(47)43-16-14-42(15-17-43)34(46)30-11-9-25(20-44(30)21-27-28(36)6-5-7-31(27)48-3)39-33(45)24-8-10-29-26(19-24)32(41-40-29)23-12-13-38-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,37,47)(H,39,45)(H,40,41)/t25-,30+/m1/s1
InChIKeyLNCHENRCZJVQLA-RNAHPLFWSA-N
MW656.76 g/mol
LogP3.72
Rot. Bonds8

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

N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (PubChem CID 70652677) has the molecular formula C35H41FN8O4 and a molecular weight of 656.76 g/mol. Its IUPAC name is N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
PubChem CID70652677
Molecular FormulaC35H41FN8O4
Molecular Weight656.76 g/mol
Exact Mass656.32
IUPAC NameN-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide
SMILESCCNC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C35H41FN8O4/c1-4-37-35(47)43-16-14-42(15-17-43)34(46)30-11-9-25(20-44(30)21-27-28(36)6-5-7-31(27)48-3)39-33(45)24-8-10-29-26(19-24)32(41-40-29)23-12-13-38-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,37,47)(H,39,45)(H,40,41)/t25-,30+/m1/s1
InChIKeyLNCHENRCZJVQLA-RNAHPLFWSA-N
XLogP3.72
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.76
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide (CID 70652677) is N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is CCNC(=O)N1CCN(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)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
The InChIKey is LNCHENRCZJVQLA-RNAHPLFWSA-N. The full InChI is InChI=1S/C35H41FN8O4/c1-4-37-35(47)43-16-14-42(15-17-43)34(46)30-11-9-25(20-44(30)21-27-28(36)6-5-7-31(27)48-3)39-33(45)24-8-10-29-26(19-24)32(41-40-29)23-12-13-38-22(2)18-23/h5-8,10,12-13,18-19,25,30H,4,9,11,14-17,20-21H2,1-3H3,(H,37,47)(H,39,45)(H,40,41)/t25-,30+/m1/s1.
What are the key properties of N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide?
N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide has a molecular weight of 656.76 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-[4-(ethylcarbamoyl)piperazine-1-carbonyl]-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).