3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine

C22H17ClF3N3O — CID 141243141

IUPAC3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine
SMILESNC1=CC(c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CN1
InChIInChI=1S/C22H17ClF3N3O/c23-17-7-14(10-28-11-17)13-2-1-3-15(6-13)22(9-20(27)29-12-22)16-4-5-19(18(24)8-16)30-21(25)26/h1-11,21,29H,12,27H2
InChIKeyRDVJPSRPZAKPTJ-UHFFFAOYSA-N
MW431.85 g/mol
LogP4.83
Rot. Bonds5

About 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine

3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine (PubChem CID 141243141) has the molecular formula C22H17ClF3N3O and a molecular weight of 431.85 g/mol. Its IUPAC name is 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine.

Molecular Properties

Compound Name3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine
PubChem CID141243141
Molecular FormulaC22H17ClF3N3O
Molecular Weight431.85 g/mol
Exact Mass431.10
IUPAC Name3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine
SMILESNC1=CC(c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CN1
InChIInChI=1S/C22H17ClF3N3O/c23-17-7-14(10-28-11-17)13-2-1-3-15(6-13)22(9-20(27)29-12-22)16-4-5-19(18(24)8-16)30-21(25)26/h1-11,21,29H,12,27H2
InChIKeyRDVJPSRPZAKPTJ-UHFFFAOYSA-N
XLogP4.83
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethoxy)-3-methylphenyl]-3-(3-pyrazin-2-ylphenyl)-1,2-dihydropyrrol-5-amine
CID 141243095
3-[4-(difluoromethoxy)-2-methylphenyl]-3-[3-(5-fluoro-3-pyridinyl)phenyl]-1,2-dihydropyrrol-5-amine
CID 141243211
3-(3-bromophenyl)-3-[4-(difluoromethoxy)-3-methylphenyl]-1,2-dihydropyrrol-5-amine
CID 141243091
(4S)-4-[3-(6-chloropyrazin-2-yl)phenyl]-4-[4-(difluoromethoxy)-3-methylphenyl]-5H-1,3-oxazol-2-amine
CID 87365954
(8R)-8-[3-(5-chloro-3-pyridinyl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 59837919
5-amino-3-[4-(difluoromethoxy)-3-methylphenyl]-1-methyl-3-(3-pyrimidin-5-ylphenyl)pyrrol-2-one
CID 153339137
2-[4-(difluoromethoxy)-3-fluorophenyl]-1H-pyridine-2,4-diamine
CID 154265085
(5R)-2-amino-5-[3-(5-chloro-3-pyridinyl)phenyl]-5-cyclopropyl-3-methylimidazolidin-4-one
CID 56844262
(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162172789
4-(3-fluoro-4-methoxyphenyl)-4-(3-pyridin-3-ylphenyl)-5H-1,3-oxazol-2-amine;formic acid
CID 67349260
4-(3-fluoro-4-methoxyphenyl)-4-[3-(5-methoxy-3-pyridinyl)phenyl]-5H-1,3-oxazole
CID 91605781
5-[4-(difluoromethoxy)-3-methylphenyl]-3-methyl-5-(3-pyridin-3-ylphenyl)imidazolidine-2,4-dione
CID 78320645

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine?
The IUPAC name of 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine (CID 141243141) is 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine.
What is the SMILES notation for 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine?
The canonical SMILES for 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine is NC1=CC(c2cccc(-c3cncc(Cl)c3)c2)(c2ccc(OC(F)F)c(F)c2)CN1.
What is the InChIKey of 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine?
The InChIKey is RDVJPSRPZAKPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O/c23-17-7-14(10-28-11-17)13-2-1-3-15(6-13)22(9-20(27)29-12-22)16-4-5-19(18(24)8-16)30-21(25)26/h1-11,21,29H,12,27H2.
What are the key properties of 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine?
3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine has a molecular weight of 431.85 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-chloro-3-pyridinyl)phenyl]-3-[4-(difluoromethoxy)-3-fluorophenyl]-1,2-dihydropyrrol-5-amine is sourced from PubChem (CID 141243141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).