4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide

C29H29F4N3O3 — CID 139332046

IUPAC4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide
SMILESCOc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)ccc1NC1CC1
InChIInChI=1S/C29H29F4N3O3/c1-28(2)15-39-26-20(28)13-23(36-25(26)16-4-7-18(30)8-5-16)21(29(31,32)33)14-34-27(37)17-6-11-22(24(12-17)38-3)35-19-9-10-19/h4-8,11-13,19,21,35H,9-10,14-15H2,1-3H3,(H,34,37)
InChIKeyAFPHIAUWVFINIQ-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.22
Rot. Bonds8

About 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide

4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide (PubChem CID 139332046) has the molecular formula C29H29F4N3O3 and a molecular weight of 543.56 g/mol. Its IUPAC name is 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide
PubChem CID139332046
Molecular FormulaC29H29F4N3O3
Molecular Weight543.56 g/mol
Exact Mass543.21
IUPAC Name4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide
SMILESCOc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)ccc1NC1CC1
InChIInChI=1S/C29H29F4N3O3/c1-28(2)15-39-26-20(28)13-23(36-25(26)16-4-7-18(30)8-5-16)21(29(31,32)33)14-34-27(37)17-6-11-22(24(12-17)38-3)35-19-9-10-19/h4-8,11-13,19,21,35H,9-10,14-15H2,1-3H3,(H,34,37)
InChIKeyAFPHIAUWVFINIQ-UHFFFAOYSA-N
XLogP6.22
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide?
The IUPAC name of 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide (CID 139332046) is 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide.
What is the SMILES notation for 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide?
The canonical SMILES for 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide is COc1cc(C(=O)NCC(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C)C(F)(F)F)ccc1NC1CC1.
What is the InChIKey of 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide?
The InChIKey is AFPHIAUWVFINIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F4N3O3/c1-28(2)15-39-26-20(28)13-23(36-25(26)16-4-7-18(30)8-5-16)21(29(31,32)33)14-34-27(37)17-6-11-22(24(12-17)38-3)35-19-9-10-19/h4-8,11-13,19,21,35H,9-10,14-15H2,1-3H3,(H,34,37).
What are the key properties of 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide?
4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide has a molecular weight of 543.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-3-methoxy-N-[3,3,3-trifluoro-2-[7-(4-fluorophenyl)-3,3-dimethyl-2H-furo[2,3-c]pyridin-5-yl]propyl]benzamide is sourced from PubChem (CID 139332046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).