1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

C22H22FN3O2 — CID 142580325

IUPAC1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIInChI=1S/C22H22FN3O2/c23-15-4-6-16(7-5-15)24-21(28)22(11-1-12-22)19-9-8-18-17(25-19)10-13-26(18)20(27)14-2-3-14/h4-9,14H,1-3,10-13H2,(H,24,28)
InChIKeyJRNAXRGHBFTWNB-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.58
Rot. Bonds4

About 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide

1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (PubChem CID 142580325) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
PubChem CID142580325
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide
SMILESO=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21
InChIInChI=1S/C22H22FN3O2/c23-15-4-6-16(7-5-15)24-21(28)22(11-1-12-22)19-9-8-18-17(25-19)10-13-26(18)20(27)14-2-3-14/h4-9,14H,1-3,10-13H2,(H,24,28)
InChIKeyJRNAXRGHBFTWNB-UHFFFAOYSA-N
XLogP3.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide (CID 142580325) is 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is O=C(C1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(F)cc4)CCC3)ccc21.
What is the InChIKey of 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
The InChIKey is JRNAXRGHBFTWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c23-15-4-6-16(7-5-15)24-21(28)22(11-1-12-22)19-9-8-18-17(25-19)10-13-26(18)20(27)14-2-3-14/h4-9,14H,1-3,10-13H2,(H,24,28).
What are the key properties of 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide?
1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide has a molecular weight of 379.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropanecarbonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-5-yl]-N-(4-fluorophenyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 142580325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).