propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

C36H42FN7O5 — CID 70652589

IUPACpropan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C36H42FN7O5/c1-22(2)49-36(47)43-16-14-42(15-17-43)35(46)31-11-9-26(20-44(31)21-28-29(37)6-5-7-32(28)48-4)39-34(45)25-8-10-30-27(19-25)33(41-40-30)24-12-13-38-23(3)18-24/h5-8,10,12-13,18-19,22,26,31H,9,11,14-17,20-21H2,1-4H3,(H,39,45)(H,40,41)/t26-,31+/m1/s1
InChIKeyBXEFDMVZWGEXAU-NEEKEDPPSA-N
MW671.77 g/mol
LogP4.53
Rot. Bonds8

About propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 70652589) has the molecular formula C36H42FN7O5 and a molecular weight of 671.77 g/mol. Its IUPAC name is propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID70652589
Molecular FormulaC36H42FN7O5
Molecular Weight671.77 g/mol
Exact Mass671.32
IUPAC Namepropan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C36H42FN7O5/c1-22(2)49-36(47)43-16-14-42(15-17-43)35(46)31-11-9-26(20-44(31)21-28-29(37)6-5-7-32(28)48-4)39-34(45)25-8-10-30-27(19-25)33(41-40-30)24-12-13-38-23(3)18-24/h5-8,10,12-13,18-19,22,26,31H,9,11,14-17,20-21H2,1-4H3,(H,39,45)(H,40,41)/t26-,31+/m1/s1
InChIKeyBXEFDMVZWGEXAU-NEEKEDPPSA-N
XLogP4.53
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.77
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (CID 70652589) is propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is BXEFDMVZWGEXAU-NEEKEDPPSA-N. The full InChI is InChI=1S/C36H42FN7O5/c1-22(2)49-36(47)43-16-14-42(15-17-43)35(46)31-11-9-26(20-44(31)21-28-29(37)6-5-7-32(28)48-4)39-34(45)25-8-10-30-27(19-25)33(41-40-30)24-12-13-38-23(3)18-24/h5-8,10,12-13,18-19,22,26,31H,9,11,14-17,20-21H2,1-4H3,(H,39,45)(H,40,41)/t26-,31+/m1/s1.
What are the key properties of propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 671.77 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 70652589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).