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

C32H32F4N6O5 — CID 155311136

IUPAC[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(CCO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C32H32F4N6O5/c1-20-27(28(44)38-23-7-3-6-22(17-23)32(2,35)36)29(47-31(45)41-13-11-40(12-14-41)15-16-43)42(39-20)24-8-9-26(46-30(33)34)25(18-24)21-5-4-10-37-19-21/h3-10,17-19,30,43H,11-16H2,1-2H3,(H,38,44)
InChIKeySZSUKMRVNRQUOV-UHFFFAOYSA-N
MW656.64 g/mol
LogP5.32
Rot. Bonds10

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

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 155311136) has the molecular formula C32H32F4N6O5 and a molecular weight of 656.64 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-(2-hydroxyethyl)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-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID155311136
Molecular FormulaC32H32F4N6O5
Molecular Weight656.64 g/mol
Exact Mass656.24
IUPAC Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(CCO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C32H32F4N6O5/c1-20-27(28(44)38-23-7-3-6-22(17-23)32(2,35)36)29(47-31(45)41-13-11-40(12-14-41)15-16-43)42(39-20)24-8-9-26(46-30(33)34)25(18-24)21-5-4-10-37-19-21/h3-10,17-19,30,43H,11-16H2,1-2H3,(H,38,44)
InChIKeySZSUKMRVNRQUOV-UHFFFAOYSA-N
XLogP5.32
TPSA122.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.64
LogP ≤ 55.32
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-(2-hydroxyethyl)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-(2-hydroxyethyl)piperazine-1-carboxylate (CID 155311136) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)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-(2-hydroxyethyl)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-(2-hydroxyethyl)piperazine-1-carboxylate is Cc1nn(-c2ccc(OC(F)F)c(-c3cccnc3)c2)c(OC(=O)N2CCN(CCO)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-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is SZSUKMRVNRQUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N6O5/c1-20-27(28(44)38-23-7-3-6-22(17-23)32(2,35)36)29(47-31(45)41-13-11-40(12-14-41)15-16-43)42(39-20)24-8-9-26(46-30(33)34)25(18-24)21-5-4-10-37-19-21/h3-10,17-19,30,43H,11-16H2,1-2H3,(H,38,44).
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-(2-hydroxyethyl)piperazine-1-carboxylate?
[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 656.64 g/mol, XLogP of 5.32, 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-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).