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BLLDXXIYTCRJCV-UHFFFAOYSA-N

C20H17F3N4O2 — CID 122442120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3cccc(F)c3)c21
InChIInChI=1S/C20H17F3N4O2/c21-11-2-1-3-12(8-11)26-19-17-14(5-7-25-20(17)28)27-18(19)13-4-6-24-9-15(13)29-10-16(22)23/h1-4,6,8-9,16,26-27H,5,7,10H2,(H,25,28)
InChIKeyBLLDXXIYTCRJCV-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.89
Rot. Bonds6

About BLLDXXIYTCRJCV-UHFFFAOYSA-N

BLLDXXIYTCRJCV-UHFFFAOYSA-N (PubChem CID 122442120) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

Compound NameBLLDXXIYTCRJCV-UHFFFAOYSA-N
PubChem CID122442120
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
SMILESO=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3cccc(F)c3)c21
InChIInChI=1S/C20H17F3N4O2/c21-11-2-1-3-12(8-11)26-19-17-14(5-7-25-20(17)28)27-18(19)13-4-6-24-9-15(13)29-10-16(22)23/h1-4,6,8-9,16,26-27H,5,7,10H2,(H,25,28)
InChIKeyBLLDXXIYTCRJCV-UHFFFAOYSA-N
XLogP3.89
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of BLLDXXIYTCRJCV-UHFFFAOYSA-N?
The IUPAC name of BLLDXXIYTCRJCV-UHFFFAOYSA-N (CID 122442120) is 2-[3-(2,2-difluoroethoxy)-4-pyridinyl]-3-(3-fluoroanilino)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.
What is the SMILES notation for BLLDXXIYTCRJCV-UHFFFAOYSA-N?
The canonical SMILES for BLLDXXIYTCRJCV-UHFFFAOYSA-N is O=C1NCCc2[nH]c(-c3ccncc3OCC(F)F)c(Nc3cccc(F)c3)c21.
What is the InChIKey of BLLDXXIYTCRJCV-UHFFFAOYSA-N?
The InChIKey is BLLDXXIYTCRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-11-2-1-3-12(8-11)26-19-17-14(5-7-25-20(17)28)27-18(19)13-4-6-24-9-15(13)29-10-16(22)23/h1-4,6,8-9,16,26-27H,5,7,10H2,(H,25,28).
What are the key properties of BLLDXXIYTCRJCV-UHFFFAOYSA-N?
BLLDXXIYTCRJCV-UHFFFAOYSA-N has a molecular weight of 402.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for BLLDXXIYTCRJCV-UHFFFAOYSA-N is sourced from PubChem (CID 122442120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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