chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

C32H31ClFN5O4 — CID 145283233

IUPACchlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCCn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cn2)C3OCC2(C(N)=O)CC2)cn1.Clc1ccccc1
InChIInChI=1S/C26H26FN5O4.C6H5Cl/c1-3-31-12-17(11-30-31)22(33)16-8-19-21(20(27)9-16)24(36-14-26(6-7-26)25(28)35)32(23(19)34)13-18-5-4-15(2)10-29-18;7-6-4-2-1-3-5-6/h4-5,8-12,24H,3,6-7,13-14H2,1-2H3,(H2,28,35);1-5H
InChIKeyZCKBBTGMQDMNBX-UHFFFAOYSA-N
MW604.08 g/mol
LogP5.25
Rot. Bonds9

About chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide

chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (PubChem CID 145283233) has the molecular formula C32H31ClFN5O4 and a molecular weight of 604.08 g/mol. Its IUPAC name is chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namechlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
PubChem CID145283233
Molecular FormulaC32H31ClFN5O4
Molecular Weight604.08 g/mol
Exact Mass603.20
IUPAC Namechlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide
SMILESCCn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cn2)C3OCC2(C(N)=O)CC2)cn1.Clc1ccccc1
InChIInChI=1S/C26H26FN5O4.C6H5Cl/c1-3-31-12-17(11-30-31)22(33)16-8-19-21(20(27)9-16)24(36-14-26(6-7-26)25(28)35)32(23(19)34)13-18-5-4-15(2)10-29-18;7-6-4-2-1-3-5-6/h4-5,8-12,24H,3,6-7,13-14H2,1-2H3,(H2,28,35);1-5H
InChIKeyZCKBBTGMQDMNBX-UHFFFAOYSA-N
XLogP5.25
TPSA120.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.08
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The IUPAC name of chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide (CID 145283233) is chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The canonical SMILES for chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is CCn1cc(C(=O)c2cc(F)c3c(c2)C(=O)N(Cc2ccc(C)cn2)C3OCC2(C(N)=O)CC2)cn1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
The InChIKey is ZCKBBTGMQDMNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4.C6H5Cl/c1-3-31-12-17(11-30-31)22(33)16-8-19-21(20(27)9-16)24(36-14-26(6-7-26)25(28)35)32(23(19)34)13-18-5-4-15(2)10-29-18;7-6-4-2-1-3-5-6/h4-5,8-12,24H,3,6-7,13-14H2,1-2H3,(H2,28,35);1-5H.
What are the key properties of chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide?
chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide has a molecular weight of 604.08 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;1-[[5-(1-ethylpyrazole-4-carbonyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxo-1H-isoindol-1-yl]oxymethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 145283233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).