[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

C23H16F4N4OS — CID 59443920

IUPAC[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESO=C(c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2[nH]1)N1CC=C(c2ncccc2F)CC1
InChIInChI=1S/C23H16F4N4OS/c24-16-3-1-7-28-20(16)13-5-8-31(9-6-13)22(32)18-11-14-15(23(25,26)27)12-17(29-21(14)30-18)19-4-2-10-33-19/h1-5,7,10-12H,6,8-9H2,(H,29,30)
InChIKeyUXZRYHZFQTYOEP-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.77
Rot. Bonds3

About [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 59443920) has the molecular formula C23H16F4N4OS and a molecular weight of 472.47 g/mol. Its IUPAC name is [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
PubChem CID59443920
Molecular FormulaC23H16F4N4OS
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC Name[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESO=C(c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2[nH]1)N1CC=C(c2ncccc2F)CC1
InChIInChI=1S/C23H16F4N4OS/c24-16-3-1-7-28-20(16)13-5-8-31(9-6-13)22(32)18-11-14-15(23(25,26)27)12-17(29-21(14)30-18)19-4-2-10-33-19/h1-5,7,10-12H,6,8-9H2,(H,29,30)
InChIKeyUXZRYHZFQTYOEP-UHFFFAOYSA-N
XLogP5.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (CID 59443920) is [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is O=C(c1cc2c(C(F)(F)F)cc(-c3cccs3)nc2[nH]1)N1CC=C(c2ncccc2F)CC1.
What is the InChIKey of [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The InChIKey is UXZRYHZFQTYOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N4OS/c24-16-3-1-7-28-20(16)13-5-8-31(9-6-13)22(32)18-11-14-15(23(25,26)27)12-17(29-21(14)30-18)19-4-2-10-33-19/h1-5,7,10-12H,6,8-9H2,(H,29,30).
What are the key properties of [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
[4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 472.47 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-2-pyridinyl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 59443920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).