N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C26H23F2N3O3 — CID 59165795

IUPACN-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(N)CC2)c1
InChIInChI=1S/C26H23F2N3O3/c1-15-5-8-21(30-22(15)16-3-2-4-18(13-16)25(29)11-12-25)31-23(32)24(9-10-24)17-6-7-19-20(14-17)34-26(27,28)33-19/h2-8,13-14H,9-12,29H2,1H3,(H,30,31,32)
InChIKeyLSTFAFOOVHCPOA-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.00
Rot. Bonds5

About N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59165795) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59165795
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC NameN-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(N)CC2)c1
InChIInChI=1S/C26H23F2N3O3/c1-15-5-8-21(30-22(15)16-3-2-4-18(13-16)25(29)11-12-25)31-23(32)24(9-10-24)17-6-7-19-20(14-17)34-26(27,28)33-19/h2-8,13-14H,9-12,29H2,1H3,(H,30,31,32)
InChIKeyLSTFAFOOVHCPOA-UHFFFAOYSA-N
XLogP5.00
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59165795) is N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C2(N)CC2)c1.
What is the InChIKey of N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is LSTFAFOOVHCPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-15-5-8-21(30-22(15)16-3-2-4-18(13-16)25(29)11-12-25)31-23(32)24(9-10-24)17-6-7-19-20(14-17)34-26(27,28)33-19/h2-8,13-14H,9-12,29H2,1H3,(H,30,31,32).
What are the key properties of N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 463.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(1-aminocyclopropyl)phenyl]-5-methyl-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59165795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).