tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

C38H49FN6O5 — CID 156710346

About tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 156710346) has the molecular formula C38H49FN6O5 and a molecular weight of 688.85 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• PubChem CID: 156710346
• Molecular Formula: C38H49FN6O5
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.37
• IUPAC Name: tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(F)c(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)CC1
• InChI: InChI=1S/C38H49FN6O5/c1-37(2,3)50-36(48)43-19-17-42(18-20-43)35(47)38(4,5)49-31-14-15-32(39)33(21-31)44-16-6-7-28(25-44)34(46)45(30-12-13-30)24-26-8-10-27(11-9-26)29-22-40-41-23-29/h8-11,14-15,21-23,28,30H,6-7,12-13,16-20,24-25H2,1-5H3,(H,40,41)/t28-/m1/s1
• InChIKey: ADRYMTIKMUGIFW-MUUNZHRXSA-N
• XLogP: 5.86
• TPSA: 111.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate (CID 156710346) is tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(C)(C)Oc2ccc(F)c(N3CCC[C@@H](C(=O)N(Cc4ccc(-c5cn[nH]c5)cc4)C4CC4)C3)c2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

The InChIKey is ADRYMTIKMUGIFW-MUUNZHRXSA-N. The full InChI is InChI=1S/C38H49FN6O5/c1-37(2,3)50-36(48)43-19-17-42(18-20-43)35(47)38(4,5)49-31-14-15-32(39)33(21-31)44-16-6-7-28(25-44)34(46)45(30-12-13-30)24-26-8-10-27(11-9-26)29-22-40-41-23-29/h8-11,14-15,21-23,28,30H,6-7,12-13,16-20,24-25H2,1-5H3,(H,40,41)/t28-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 688.85 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[(3R)-3-[cyclopropyl-[[4-(1H-pyrazol-4-yl)phenyl]methyl]carbamoyl]piperidin-1-yl]-4-fluorophenoxy]-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 156710346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).