N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H19FN4O5 — CID 25232414

IUPACN-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc4c(c3)OCO4)c(F)c2)CC1)c1cncnc1
InChIInChI=1S/C23H19FN4O5/c24-17-7-14(1-3-18(17)33-16-2-4-19-20(8-16)32-13-31-19)9-27-22(30)23(5-6-23)28-21(29)15-10-25-12-26-11-15/h1-4,7-8,10-12H,5-6,9,13H2,(H,27,30)(H,28,29)
InChIKeyAHWAIOKXJJISPJ-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.72
Rot. Bonds7

About N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 25232414) has the molecular formula C23H19FN4O5 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID25232414
Molecular FormulaC23H19FN4O5
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC NameN-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESO=C(NC1(C(=O)NCc2ccc(Oc3ccc4c(c3)OCO4)c(F)c2)CC1)c1cncnc1
InChIInChI=1S/C23H19FN4O5/c24-17-7-14(1-3-18(17)33-16-2-4-19-20(8-16)32-13-31-19)9-27-22(30)23(5-6-23)28-21(29)15-10-25-12-26-11-15/h1-4,7-8,10-12H,5-6,9,13H2,(H,27,30)(H,28,29)
InChIKeyAHWAIOKXJJISPJ-UHFFFAOYSA-N
XLogP2.72
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
N-[1-[[4-phenoxy-3-(trifluoromethyl)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25232589
methyl 4-[4-[[[1-(pyrimidine-5-carbonylamino)cyclopropanecarbonyl]amino]methyl]phenoxy]-3-(trifluoromethyl)benzoate
CID 66792184
CID 87152874
CID 87152874
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
1-amino-N-(1,3-benzodioxol-5-ylmethyl)cyclohexane-1-carboxamide
CID 39058403
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111846337
2-(1,3-benzodioxol-5-yloxymethyl)-N-[(3,4-difluorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 25395754
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 25232414) is N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is O=C(NC1(C(=O)NCc2ccc(Oc3ccc4c(c3)OCO4)c(F)c2)CC1)c1cncnc1.
What is the InChIKey of N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is AHWAIOKXJJISPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O5/c24-17-7-14(1-3-18(17)33-16-2-4-19-20(8-16)32-13-31-19)9-27-22(30)23(5-6-23)28-21(29)15-10-25-12-26-11-15/h1-4,7-8,10-12H,5-6,9,13H2,(H,27,30)(H,28,29).
What are the key properties of N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 450.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(1,3-benzodioxol-5-yloxy)-3-fluorophenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 25232414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).