(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile

C25H25FN4 — CID 155731295

IUPAC(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
SMILESC=C(C1=C(c2ccncn2)CC(C)C=C1)N1CC[C@@](C#N)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H25FN4/c1-18-3-8-22(23(13-18)24-9-11-28-17-29-24)19(2)30-12-10-25(15-27,16-30)14-20-4-6-21(26)7-5-20/h3-9,11,17-18H,2,10,12-14,16H2,1H3/t18?,25-/m0/s1
InChIKeyUWTVDILJHFJBHY-LYIYLXCWSA-N
MW400.50 g/mol
LogP4.94
Rot. Bonds5

About (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile

(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile (PubChem CID 155731295) has the molecular formula C25H25FN4 and a molecular weight of 400.50 g/mol. Its IUPAC name is (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
PubChem CID155731295
Molecular FormulaC25H25FN4
Molecular Weight400.50 g/mol
Exact Mass400.21
IUPAC Name(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile
SMILESC=C(C1=C(c2ccncn2)CC(C)C=C1)N1CC[C@@](C#N)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C25H25FN4/c1-18-3-8-22(23(13-18)24-9-11-28-17-29-24)19(2)30-12-10-25(15-27,16-30)14-20-4-6-21(26)7-5-20/h3-9,11,17-18H,2,10,12-14,16H2,1H3/t18?,25-/m0/s1
InChIKeyUWTVDILJHFJBHY-LYIYLXCWSA-N
XLogP4.94
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-[(4-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)pyrrolidine-3-carbonitrile
CID 155344140
1-(5-cyclopropyl-2-pyrimidin-4-ylbenzenecarbothioyl)-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 155351143
4-[(4-fluorophenyl)methyl]-1-[(2Z,3Z,5E)-2-(1-pyrimidin-4-ylethylidene)octa-3,5-dienoyl]piperidine-4-carbonitrile
CID 155731303
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
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carbonitrile
CID 155344042
4-[(4-fluorophenyl)methyl]-1-(4-quinolin-8-ylbut-1-en-2-yl)piperidine-4-carbonitrile
CID 143249150
1-(2-pyrimidin-4-ylpyridine-3-carbonyl)-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carbonitrile
CID 155343852
4-[(4-chloro-2-fluorophenyl)methyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167581350
4-[(4-fluorophenyl)methyl]-1-[2-[(2-oxo-6H-quinolin-8-yl)oxy]acetyl]piperidine-4-carbonitrile
CID 91432947
4-[(1S)-1-(4-fluorophenyl)propyl]-1-(2-pyrimidin-4-ylbenzoyl)piperidine-4-carbonitrile
CID 167559608
4-(cyclopropylmethyl)-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
CID 155344075
ethane;[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(6-pyrimidin-4-yl-1,2-dihydropyridin-5-yl)methanone;formonitrile
CID 155731527

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile (CID 155731295) is (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile is C=C(C1=C(c2ccncn2)CC(C)C=C1)N1CC[C@@](C#N)(Cc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile?
The InChIKey is UWTVDILJHFJBHY-LYIYLXCWSA-N. The full InChI is InChI=1S/C25H25FN4/c1-18-3-8-22(23(13-18)24-9-11-28-17-29-24)19(2)30-12-10-25(15-27,16-30)14-20-4-6-21(26)7-5-20/h3-9,11,17-18H,2,10,12-14,16H2,1H3/t18?,25-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile?
(3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile has a molecular weight of 400.50 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorophenyl)methyl]-1-[1-(4-methyl-2-pyrimidin-4-ylcyclohexa-1,5-dien-1-yl)ethenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 155731295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).