5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

C21H13F4N5 — CID 155780326

IUPAC5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESFc1cn(-c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)cc1F
InChIInChI=1S/C21H13F4N5/c22-15-4-11(5-18(19(15)25)30-9-16(23)17(24)10-30)13-6-14(13)12-7-28-21(29-8-12)20-26-2-1-3-27-20/h1-5,7-10,13-14H,6H2
InChIKeyVKPFAZGICKZFSX-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.55
Rot. Bonds4

About 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 155780326) has the molecular formula C21H13F4N5 and a molecular weight of 411.36 g/mol. Its IUPAC name is 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID155780326
Molecular FormulaC21H13F4N5
Molecular Weight411.36 g/mol
Exact Mass411.11
IUPAC Name5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESFc1cn(-c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)cc1F
InChIInChI=1S/C21H13F4N5/c22-15-4-11(5-18(19(15)25)30-9-16(23)17(24)10-30)13-6-14(13)12-7-28-21(29-8-12)20-26-2-1-3-27-20/h1-5,7-10,13-14H,6H2
InChIKeyVKPFAZGICKZFSX-UHFFFAOYSA-N
XLogP4.55
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081
1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
CID 155780099
5-[2-[3-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780323
(3R)-1-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrrolidin-3-ol
CID 155779894
6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
CID 155779860
5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780186
5-[(1R,2R)-2-(3,4-difluorophenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779838
5-[(1R,2S)-2-(4-fluoro-3,5-dimethoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780118
5-[(1R,2S)-2-[3,4-difluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779847
5-[2-(4-fluoro-3-methoxy-5-methylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780306
5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780084
5-[(1R,2R)-2-(4-chloro-2-fluoro-5-methoxyphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155779965

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 155780326) is 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is Fc1cn(-c2cc(C3CC3c3cnc(-c4ncccn4)nc3)cc(F)c2F)cc1F.
What is the InChIKey of 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is VKPFAZGICKZFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F4N5/c22-15-4-11(5-18(19(15)25)30-9-16(23)17(24)10-30)13-6-14(13)12-7-28-21(29-8-12)20-26-2-1-3-27-20/h1-5,7-10,13-14H,6H2.
What are the key properties of 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 411.36 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155780326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).