methyl 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

C34H38FN7O5 — CID 70652345

IUPACmethyl 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
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C34H38FN7O5/c1-21-17-22(11-12-36-21)31-25-18-23(7-9-28(25)38-39-31)32(43)37-24-8-10-29(33(44)40-13-15-41(16-14-40)34(45)47-3)42(19-24)20-26-27(35)5-4-6-30(26)46-2/h4-7,9,11-12,17-18,24,29H,8,10,13-16,19-20H2,1-3H3,(H,37,43)(H,38,39)/t24-,29+/m1/s1
InChIKeyNBWWGBWMPUQGDB-GIGWZHCTSA-N
MW643.72 g/mol
LogP3.75
Rot. Bonds7

About methyl 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

methyl 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 70652345) has the molecular formula C34H38FN7O5 and a molecular weight of 643.72 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID70652345
Molecular FormulaC34H38FN7O5
Molecular Weight643.72 g/mol
Exact Mass643.29
IUPAC Namemethyl 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
SMILESCOC(=O)N1CCN(C(=O)[C@@H]2CC[C@@H](NC(=O)c3ccc4[nH]nc(-c5ccnc(C)c5)c4c3)CN2Cc2c(F)cccc2OC)CC1
InChIInChI=1S/C34H38FN7O5/c1-21-17-22(11-12-36-21)31-25-18-23(7-9-28(25)38-39-31)32(43)37-24-8-10-29(33(44)40-13-15-41(16-14-40)34(45)47-3)42(19-24)20-26-27(35)5-4-6-30(26)46-2/h4-7,9,11-12,17-18,24,29H,8,10,13-16,19-20H2,1-3H3,(H,37,43)(H,38,39)/t24-,29+/m1/s1
InChIKeyNBWWGBWMPUQGDB-GIGWZHCTSA-N
XLogP3.75
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.72
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 70652345) is methyl 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 methyl 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 methyl 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 COC(=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 methyl 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 NBWWGBWMPUQGDB-GIGWZHCTSA-N. The full InChI is InChI=1S/C34H38FN7O5/c1-21-17-22(11-12-36-21)31-25-18-23(7-9-28(25)38-39-31)32(43)37-24-8-10-29(33(44)40-13-15-41(16-14-40)34(45)47-3)42(19-24)20-26-27(35)5-4-6-30(26)46-2/h4-7,9,11-12,17-18,24,29H,8,10,13-16,19-20H2,1-3H3,(H,37,43)(H,38,39)/t24-,29+/m1/s1.
What are the key properties of methyl 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?
methyl 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 643.72 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 70652345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).