4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline

C18H13F4N3 — CID 166384673

IUPAC4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline
SMILESFc1cc(F)cc(C2CCCN2c2ncnc3c(F)c(F)ccc23)c1
InChIInChI=1S/C18H13F4N3/c19-11-6-10(7-12(20)8-11)15-2-1-5-25(15)18-13-3-4-14(21)16(22)17(13)23-9-24-18/h3-4,6-9,15H,1-2,5H2
InChIKeyBYXUMLJQHSESOC-UHFFFAOYSA-N
MW347.32 g/mol
LogP4.53
Rot. Bonds2

About 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline

4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline (PubChem CID 166384673) has the molecular formula C18H13F4N3 and a molecular weight of 347.32 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline
PubChem CID166384673
Molecular FormulaC18H13F4N3
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Name4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline
SMILESFc1cc(F)cc(C2CCCN2c2ncnc3c(F)c(F)ccc23)c1
InChIInChI=1S/C18H13F4N3/c19-11-6-10(7-12(20)8-11)15-2-1-5-25(15)18-13-3-4-14(21)16(22)17(13)23-9-24-18/h3-4,6-9,15H,1-2,5H2
InChIKeyBYXUMLJQHSESOC-UHFFFAOYSA-N
XLogP4.53
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-difluoro-4-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]quinazoline
CID 166284165
5-[(2S)-2-(3,5-difluorophenyl)pyrrolidin-1-yl]pyrazin-2-amine
CID 146380808
4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 33379975
4-[2-(4-chlorophenyl)pyrrolidin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 42891735
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-6-fluoroquinazoline
CID 133425208
7-chloro-4-[2-(furan-2-yl)pyrrolidin-1-yl]quinazoline
CID 86962318
4-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]quinazoline
CID 176978897
7-[2-(2,6-difluoro-3-methylphenyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine
CID 166279009
4-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 129427639
2-[4-[[[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
CID 156792452
4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-6-methylthieno[2,3-d]pyrimidine
CID 133407661
1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-2-oxopiperidin-3-yl]-3-(3,5-dichloroanilino)piperidin-2-one
CID 67972039

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline?
The IUPAC name of 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline (CID 166384673) is 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline.
What is the SMILES notation for 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline?
The canonical SMILES for 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline is Fc1cc(F)cc(C2CCCN2c2ncnc3c(F)c(F)ccc23)c1.
What is the InChIKey of 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline?
The InChIKey is BYXUMLJQHSESOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3/c19-11-6-10(7-12(20)8-11)15-2-1-5-25(15)18-13-3-4-14(21)16(22)17(13)23-9-24-18/h3-4,6-9,15H,1-2,5H2.
What are the key properties of 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline?
4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline has a molecular weight of 347.32 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenyl)pyrrolidin-1-yl]-7,8-difluoroquinazoline is sourced from PubChem (CID 166384673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).