5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide

C33H35BF2N4O4 — CID 132574803

IUPAC5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)/C=C(\OB(F)F)c2[nH]c(C(=O)Nc3ccccc3)c(CC)c2CC)[nH]c(C(=O)Nc2ccccc2)c1CC
InChIInChI=1S/C33H35BF2N4O4/c1-5-22-24(7-3)30(32(42)37-20-15-11-9-12-16-20)39-28(22)26(41)19-27(44-34(35)36)29-23(6-2)25(8-4)31(40-29)33(43)38-21-17-13-10-14-18-21/h9-19,39-40H,5-8H2,1-4H3,(H,37,42)(H,38,43)/b27-19-
InChIKeyKHVBYNYZWMQTMU-DIBXZPPDSA-N
MW600.48 g/mol
LogP7.26
Rot. Bonds13

About 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide

5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 132574803) has the molecular formula C33H35BF2N4O4 and a molecular weight of 600.48 g/mol. Its IUPAC name is 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide
PubChem CID132574803
Molecular FormulaC33H35BF2N4O4
Molecular Weight600.48 g/mol
Exact Mass600.27
IUPAC Name5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide
SMILESCCc1c(C(=O)/C=C(\OB(F)F)c2[nH]c(C(=O)Nc3ccccc3)c(CC)c2CC)[nH]c(C(=O)Nc2ccccc2)c1CC
InChIInChI=1S/C33H35BF2N4O4/c1-5-22-24(7-3)30(32(42)37-20-15-11-9-12-16-20)39-28(22)26(41)19-27(44-34(35)36)29-23(6-2)25(8-4)31(40-29)33(43)38-21-17-13-10-14-18-21/h9-19,39-40H,5-8H2,1-4H3,(H,37,42)(H,38,43)/b27-19-
InChIKeyKHVBYNYZWMQTMU-DIBXZPPDSA-N
XLogP7.26
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.48
LogP ≤ 57.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

(Z)-3-(3,4-diethyl-5-iodo-1H-pyrrol-2-yl)-1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-difluoroboranyloxyprop-2-en-1-one
CID 102526667
4-difluoroboranyloxy-4-phenylbut-3-en-2-one
CID 4055882
4-[(Z)-1-difluoroboranyloxy-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 122212702
methylsulfinylmethane;2-N,5-N,3,4-tetraphenyl-1H-pyrrole-2,5-dicarboxamide
CID 139044972
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
(E)-3-anilinobut-2-enoic acid
CID 89350388
(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one
CID 177479952
ethenoxyethene;phenylcarbamic acid
CID 159140981
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234
2-fluoro-2-methyl-N-phenylbutanamide
CID 132540278
N-(4-ethylphenyl)benzamide
CID 774063
2-ethenyl-N-phenylbenzamide
CID 12541487

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide (CID 132574803) is 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide is CCc1c(C(=O)/C=C(\OB(F)F)c2[nH]c(C(=O)Nc3ccccc3)c(CC)c2CC)[nH]c(C(=O)Nc2ccccc2)c1CC.
What is the InChIKey of 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide?
The InChIKey is KHVBYNYZWMQTMU-DIBXZPPDSA-N. The full InChI is InChI=1S/C33H35BF2N4O4/c1-5-22-24(7-3)30(32(42)37-20-15-11-9-12-16-20)39-28(22)26(41)19-27(44-34(35)36)29-23(6-2)25(8-4)31(40-29)33(43)38-21-17-13-10-14-18-21/h9-19,39-40H,5-8H2,1-4H3,(H,37,42)(H,38,43)/b27-19-.
What are the key properties of 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide?
5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 600.48 g/mol, XLogP of 7.26, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-3-[3,4-diethyl-5-(phenylcarbamoyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-N-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 132574803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).