(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile

C22H18FN5O — CID 155344140

IUPAC(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)C1
InChIInChI=1S/C22H18FN5O/c23-17-5-3-16(4-6-17)12-22(13-24)8-11-28(14-22)21(29)18-2-1-9-26-20(18)19-7-10-25-15-27-19/h1-7,9-10,15H,8,11-12,14H2/t22-/m1/s1
InChIKeyFVKHZCKKBDJVJX-JOCHJYFZSA-N
MW387.42 g/mol
LogP3.28
Rot. Bonds4

About (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile

(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile (PubChem CID 155344140) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
PubChem CID155344140
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
SMILESN#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)C1
InChIInChI=1S/C22H18FN5O/c23-17-5-3-16(4-6-17)12-22(13-24)8-11-28(14-22)21(29)18-2-1-9-26-20(18)19-7-10-25-15-27-19/h1-7,9-10,15H,8,11-12,14H2/t22-/m1/s1
InChIKeyFVKHZCKKBDJVJX-JOCHJYFZSA-N
XLogP3.28
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[1-(2,4,6-trifluorophenyl)ethyl]piperidine-4-carbonitrile
CID 155343895
4-[(1S)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1R)-1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[1-(4-fluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;methane;methyl thiohypofluorite
CID 167691876
4-[1-(3,5-difluorophenyl)ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155343826
4-[(2-bromo-4-chlorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(4-chloro-2-cyclopropylphenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;4-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile;(3S)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile;(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)pyrrolidine-3-carbonitrile
CID 167672038
(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
CID 155731295
4-[(4-methylphenyl)methyl]-1-(2-pyridin-3-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 167602066
[4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385875
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 155351143
[4-fluoro-4-(oxan-4-ylmethyl)piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385929

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile (CID 155344140) is (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile is N#C[C@]1(Cc2ccc(F)cc2)CCN(C(=O)c2cccnc2-c2ccncn2)C1.
What is the InChIKey of (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile?
The InChIKey is FVKHZCKKBDJVJX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18FN5O/c23-17-5-3-16(4-6-17)12-22(13-24)8-11-28(14-22)21(29)18-2-1-9-26-20(18)19-7-10-25-15-27-19/h1-7,9-10,15H,8,11-12,14H2/t22-/m1/s1.
What are the key properties of (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile?
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile has a molecular weight of 387.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 155344140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).