1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide

C36H39FN6O3 — CID 155735315

IUPAC1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide
SMILESCC1(C)CC1.O=CNc1ccc(F)cc1.O=CNc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIInChI=1S/C24H23N5O2.C7H6FNO.C5H10/c30-16-27-19-2-4-21(5-3-19)31-24-9-12-26-23-13-17(1-6-22(23)24)18-14-28-29(15-18)20-7-10-25-11-8-20;8-6-1-3-7(4-2-6)9-5-10;1-5(2)3-4-5/h1-6,9,12-16,20,25H,7-8,10-11H2,(H,27,30);1-5H,(H,9,10);3-4H2,1-2H3
InChIKeyVBAIEGVYDQZORP-UHFFFAOYSA-N
MW622.75 g/mol
LogP7.58
Rot. Bonds8

About 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide

1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide (PubChem CID 155735315) has the molecular formula C36H39FN6O3 and a molecular weight of 622.75 g/mol. Its IUPAC name is 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide.

Molecular Properties

Compound Name1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide
PubChem CID155735315
Molecular FormulaC36H39FN6O3
Molecular Weight622.75 g/mol
Exact Mass622.31
IUPAC Name1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide
SMILESCC1(C)CC1.O=CNc1ccc(F)cc1.O=CNc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIInChI=1S/C24H23N5O2.C7H6FNO.C5H10/c30-16-27-19-2-4-21(5-3-19)31-24-9-12-26-23-13-17(1-6-22(23)24)18-14-28-29(15-18)20-7-10-25-11-8-20;8-6-1-3-7(4-2-6)9-5-10;1-5(2)3-4-5/h1-6,9,12-16,20,25H,7-8,10-11H2,(H,27,30);1-5H,(H,9,10);3-4H2,1-2H3
InChIKeyVBAIEGVYDQZORP-UHFFFAOYSA-N
XLogP7.58
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide?
The IUPAC name of 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide (CID 155735315) is 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide.
What is the SMILES notation for 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide?
The canonical SMILES for 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide is CC1(C)CC1.O=CNc1ccc(F)cc1.O=CNc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1.
What is the InChIKey of 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide?
The InChIKey is VBAIEGVYDQZORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C7H6FNO.C5H10/c30-16-27-19-2-4-21(5-3-19)31-24-9-12-26-23-13-17(1-6-22(23)24)18-14-28-29(15-18)20-7-10-25-11-8-20;8-6-1-3-7(4-2-6)9-5-10;1-5(2)3-4-5/h1-6,9,12-16,20,25H,7-8,10-11H2,(H,27,30);1-5H,(H,9,10);3-4H2,1-2H3.
What are the key properties of 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide?
1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide has a molecular weight of 622.75 g/mol, XLogP of 7.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylcyclopropane;N-(4-fluorophenyl)formamide;N-[4-[7-(1-piperidin-4-ylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]formamide is sourced from PubChem (CID 155735315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).