[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C34H36F4N6O5 — CID 155311252

IUPAC[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(C(C)(C)CO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C34H36F4N6O5/c1-21-28(29(46)40-24-9-5-8-23(17-24)34(4,37)38)30(49-32(47)42-13-15-43(16-14-42)33(2,3)20-45)44(41-21)25-10-11-27(48-31(35)36)26(18-25)22-7-6-12-39-19-22/h5-12,17-19,31,45H,13-16,20H2,1-4H3,(H,40,46)
InChIKeyNXRWPYKAJZAZCY-UHFFFAOYSA-N
MW684.69 g/mol
LogP6.10
Rot. Bonds10

About [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 155311252) has the molecular formula C34H36F4N6O5 and a molecular weight of 684.69 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
PubChem CID155311252
Molecular FormulaC34H36F4N6O5
Molecular Weight684.69 g/mol
Exact Mass684.27
IUPAC Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(C(C)(C)CO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C34H36F4N6O5/c1-21-28(29(46)40-24-9-5-8-23(17-24)34(4,37)38)30(49-32(47)42-13-15-43(16-14-42)33(2,3)20-45)44(41-21)25-10-11-27(48-31(35)36)26(18-25)22-7-6-12-39-19-22/h5-12,17-19,31,45H,13-16,20H2,1-4H3,(H,40,46)
InChIKeyNXRWPYKAJZAZCY-UHFFFAOYSA-N
XLogP6.10
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.69
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 155311252) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is Cc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(C(C)(C)CO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is NXRWPYKAJZAZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F4N6O5/c1-21-28(29(46)40-24-9-5-8-23(17-24)34(4,37)38)30(49-32(47)42-13-15-43(16-14-42)33(2,3)20-45)44(41-21)25-10-11-27(48-31(35)36)26(18-25)22-7-6-12-39-19-22/h5-12,17-19,31,45H,13-16,20H2,1-4H3,(H,40,46).
What are the key properties of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 684.69 g/mol, XLogP of 6.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155311252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).