(1-methylcyclopropyl) 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

C37H42FN7O5 — CID 70652588

IUPAC(1-methylcyclopropyl) 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)OC2(C)CC2)CC1
InChIInChI=1S/C37H42FN7O5/c1-23-19-24(11-14-39-23)33-27-20-25(7-9-30(27)41-42-33)34(46)40-26-8-10-31(45(21-26)22-28-29(38)5-4-6-32(28)49-3)35(47)43-15-17-44(18-16-43)36(48)50-37(2)12-13-37/h4-7,9,11,14,19-20,26,31H,8,10,12-13,15-18,21-22H2,1-3H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1
InChIKeyQQLGOAPLEODYCK-NEEKEDPPSA-N
MW683.79 g/mol
LogP4.68
Rot. Bonds8

About (1-methylcyclopropyl) 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

(1-methylcyclopropyl) 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 70652588) has the molecular formula C37H42FN7O5 and a molecular weight of 683.79 g/mol. Its IUPAC name is (1-methylcyclopropyl) 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 Name(1-methylcyclopropyl) 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 CID70652588
Molecular FormulaC37H42FN7O5
Molecular Weight683.79 g/mol
Exact Mass683.32
IUPAC Name(1-methylcyclopropyl) 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)OC2(C)CC2)CC1
InChIInChI=1S/C37H42FN7O5/c1-23-19-24(11-14-39-23)33-27-20-25(7-9-30(27)41-42-33)34(46)40-26-8-10-31(45(21-26)22-28-29(38)5-4-6-32(28)49-3)35(47)43-15-17-44(18-16-43)36(48)50-37(2)12-13-37/h4-7,9,11,14,19-20,26,31H,8,10,12-13,15-18,21-22H2,1-3H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1
InChIKeyQQLGOAPLEODYCK-NEEKEDPPSA-N
XLogP4.68
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.79
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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 70652588) is (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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 (1-methylcyclopropyl) 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)OC2(C)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 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 QQLGOAPLEODYCK-NEEKEDPPSA-N. The full InChI is InChI=1S/C37H42FN7O5/c1-23-19-24(11-14-39-23)33-27-20-25(7-9-30(27)41-42-33)34(46)40-26-8-10-31(45(21-26)22-28-29(38)5-4-6-32(28)49-3)35(47)43-15-17-44(18-16-43)36(48)50-37(2)12-13-37/h4-7,9,11,14,19-20,26,31H,8,10,12-13,15-18,21-22H2,1-3H3,(H,40,46)(H,41,42)/t26-,31+/m1/s1.
What are the key properties of (1-methylcyclopropyl) 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?
(1-methylcyclopropyl) 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 683.79 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 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 70652588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).