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PJUAWYTTWUYEMQ-UHFFFAOYSA-N

C22H16BrCl2F3N6O5 — CID 151467614

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCN1OCC(NC(=O)c2cc(Cl)cc(Br)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)C1=O
InChIInChI=1S/C22H16BrCl2F3N6O5/c1-33-21(37)14(8-39-33)30-19(35)11-5-10(24)6-12(23)17(11)31-20(36)15-7-16(38-9-22(26,27)28)32-34(15)18-13(25)3-2-4-29-18/h2-7,14H,8-9H2,1H3,(H,30,35)(H,31,36)
InChIKeyPJUAWYTTWUYEMQ-UHFFFAOYSA-N
MW652.21 g/mol
LogP4.03
Rot. Bonds7

About PJUAWYTTWUYEMQ-UHFFFAOYSA-N

PJUAWYTTWUYEMQ-UHFFFAOYSA-N (PubChem CID 151467614) has the molecular formula C22H16BrCl2F3N6O5 and a molecular weight of 652.21 g/mol. Its IUPAC name is N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.

Molecular Properties

Compound NamePJUAWYTTWUYEMQ-UHFFFAOYSA-N
PubChem CID151467614
Molecular FormulaC22H16BrCl2F3N6O5
Molecular Weight652.21 g/mol
Exact Mass649.97
IUPAC NameN-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
SMILESCN1OCC(NC(=O)c2cc(Cl)cc(Br)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)C1=O
InChIInChI=1S/C22H16BrCl2F3N6O5/c1-33-21(37)14(8-39-33)30-19(35)11-5-10(24)6-12(23)17(11)31-20(36)15-7-16(38-9-22(26,27)28)32-34(15)18-13(25)3-2-4-29-18/h2-7,14H,8-9H2,1H3,(H,30,35)(H,31,36)
InChIKeyPJUAWYTTWUYEMQ-UHFFFAOYSA-N
XLogP4.03
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.21
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of PJUAWYTTWUYEMQ-UHFFFAOYSA-N?
The IUPAC name of PJUAWYTTWUYEMQ-UHFFFAOYSA-N (CID 151467614) is N-[2-bromo-4-chloro-6-[(2-methyl-3-oxo-1,2-oxazolidin-4-yl)carbamoyl]phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide.
What is the SMILES notation for PJUAWYTTWUYEMQ-UHFFFAOYSA-N?
The canonical SMILES for PJUAWYTTWUYEMQ-UHFFFAOYSA-N is CN1OCC(NC(=O)c2cc(Cl)cc(Br)c2NC(=O)c2cc(OCC(F)(F)F)nn2-c2ncccc2Cl)C1=O.
What is the InChIKey of PJUAWYTTWUYEMQ-UHFFFAOYSA-N?
The InChIKey is PJUAWYTTWUYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl2F3N6O5/c1-33-21(37)14(8-39-33)30-19(35)11-5-10(24)6-12(23)17(11)31-20(36)15-7-16(38-9-22(26,27)28)32-34(15)18-13(25)3-2-4-29-18/h2-7,14H,8-9H2,1H3,(H,30,35)(H,31,36).
What are the key properties of PJUAWYTTWUYEMQ-UHFFFAOYSA-N?
PJUAWYTTWUYEMQ-UHFFFAOYSA-N has a molecular weight of 652.21 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for PJUAWYTTWUYEMQ-UHFFFAOYSA-N is sourced from PubChem (CID 151467614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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