(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide

C22H18F2N6O — CID 118162646

IUPAC(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C22H18F2N6O/c23-16-8-9-29(13-16)22(31)26-17-6-7-19(24)18(10-17)20-27-21-25-11-15(12-30(21)28-20)14-4-2-1-3-5-14/h1-7,10-12,16H,8-9,13H2,(H,26,31)/t16-/m1/s1
InChIKeyLKSJHGMIDFGBHC-MRXNPFEDSA-N
MW420.42 g/mol
LogP4.17
Rot. Bonds3

About (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide

(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 118162646) has the molecular formula C22H18F2N6O and a molecular weight of 420.42 g/mol. Its IUPAC name is (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
PubChem CID118162646
Molecular FormulaC22H18F2N6O
Molecular Weight420.42 g/mol
Exact Mass420.15
IUPAC Name(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CC[C@@H](F)C1
InChIInChI=1S/C22H18F2N6O/c23-16-8-9-29(13-16)22(31)26-17-6-7-19(24)18(10-17)20-27-21-25-11-15(12-30(21)28-20)14-4-2-1-3-5-14/h1-7,10-12,16H,8-9,13H2,(H,26,31)/t16-/m1/s1
InChIKeyLKSJHGMIDFGBHC-MRXNPFEDSA-N
XLogP4.17
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-methylazetidine-1-carboxamide
CID 121257190
3,3-difluoro-N-[4-fluoro-3-[6-(2-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 155529650
3,3-difluoro-N-[4-fluoro-3-[6-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 155564993
N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 118162622
3-fluoro-N-[4-fluoro-3-[6-(propan-2-ylamino)imidazo[1,2-a]pyrimidin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 123265101
N-[4-chloro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]furan-2-carboxamide
CID 118162650
N-[4-fluoro-3-[6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162654
(3R)-3-fluoro-N-[4-fluoro-3-[5-(trifluoromethyl)pyrazolo[3,4-b]pyridin-2-yl]phenyl]pyrrolidine-1-carboxamide
CID 146465457
N-[4-fluoro-3-[6-(3-methyl-2-pyridinyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;2-methylpropane
CID 144872128
N-[4-fluoro-3-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 118162651
(3R)-N-[3-[5-(5-azaspiro[2.3]hexan-5-yl)pyrazolo[3,4-b]pyridin-2-yl]-4-fluorophenyl]-3-fluoropyrrolidine-1-carboxamide
CID 137352567
N-[3-[6-(2-ethyl-5-methyl-2,5-dihydro-1H-pyrrol-3-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-fluorophenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 123529128

Frequently Asked Questions

What is the IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide (CID 118162646) is (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide is O=C(Nc1ccc(F)c(-c2nc3ncc(-c4ccccc4)cn3n2)c1)N1CC[C@@H](F)C1.
What is the InChIKey of (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is LKSJHGMIDFGBHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H18F2N6O/c23-16-8-9-29(13-16)22(31)26-17-6-7-19(24)18(10-17)20-27-21-25-11-15(12-30(21)28-20)14-4-2-1-3-5-14/h1-7,10-12,16H,8-9,13H2,(H,26,31)/t16-/m1/s1.
What are the key properties of (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide?
(3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 420.42 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-fluoro-N-[4-fluoro-3-(6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118162646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).