N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide

C28H28FN7O2 — CID 70652898

IUPACN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccn5ncnc5c4)c3c2)C1
InChIInChI=1S/C28H28FN7O2/c1-17-10-20(14-35(13-17)15-22-23(29)4-3-5-25(22)38-2)32-28(37)19-6-7-24-21(11-19)27(34-33-24)18-8-9-36-26(12-18)30-16-31-36/h3-9,11-12,16-17,20H,10,13-15H2,1-2H3,(H,32,37)(H,33,34)/t17-,20+/m0/s1
InChIKeyLFWKLWZFIMYEFJ-FXAWDEMLSA-N
MW513.58 g/mol
LogP4.06
Rot. Bonds6

About N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide

N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide (PubChem CID 70652898) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide
PubChem CID70652898
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC NameN-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide
SMILESCOc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccn5ncnc5c4)c3c2)C1
InChIInChI=1S/C28H28FN7O2/c1-17-10-20(14-35(13-17)15-22-23(29)4-3-5-25(22)38-2)32-28(37)19-6-7-24-21(11-19)27(34-33-24)18-8-9-36-26(12-18)30-16-31-36/h3-9,11-12,16-17,20H,10,13-15H2,1-2H3,(H,32,37)(H,33,34)/t17-,20+/m0/s1
InChIKeyLFWKLWZFIMYEFJ-FXAWDEMLSA-N
XLogP4.06
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide (CID 70652898) is N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1C[C@@H](C)C[C@@H](NC(=O)c2ccc3[nH]nc(-c4ccn5ncnc5c4)c3c2)C1.
What is the InChIKey of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide?
The InChIKey is LFWKLWZFIMYEFJ-FXAWDEMLSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-17-10-20(14-35(13-17)15-22-23(29)4-3-5-25(22)38-2)32-28(37)19-6-7-24-21(11-19)27(34-33-24)18-8-9-36-26(12-18)30-16-31-36/h3-9,11-12,16-17,20H,10,13-15H2,1-2H3,(H,32,37)(H,33,34)/t17-,20+/m0/s1.
What are the key properties of N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide?
N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide has a molecular weight of 513.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-methylpiperidin-3-yl]-3-([1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).