(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

C22H25FN4O — CID 134712888

IUPAC(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)n1
InChIInChI=1S/C22H25FN4O/c1-15-9-16(2)27(25-15)21-4-3-20(23)11-18(21)12-26-13-19(22(28)14-26)10-17-5-7-24-8-6-17/h3-9,11,19,22,28H,10,12-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyCTEJKGIVZMCAII-KNQAVFIVSA-N
MW380.47 g/mol
LogP3.06
Rot. Bonds5

About (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol

(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 134712888) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID134712888
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
SMILESCc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)n1
InChIInChI=1S/C22H25FN4O/c1-15-9-16(2)27(25-15)21-4-3-20(23)11-18(21)12-26-13-19(22(28)14-26)10-17-5-7-24-8-6-17/h3-9,11,19,22,28H,10,12-14H2,1-2H3/t19-,22+/m1/s1
InChIKeyCTEJKGIVZMCAII-KNQAVFIVSA-N
XLogP3.06
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,5S,6R,7aR)-2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-5,6-diol
CID 77086900
(1S,5R)-3-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 56907099
3-amino-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]pyrrolidine-3-carboxylic acid
CID 56701671
2-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 50972250
(3S,4R)-1-[(2-phenylpyrazol-3-yl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 155501184
3-[(3S)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]piperidin-3-yl]-5-methyl-1,2,4-oxadiazole
CID 99929696
(4R,5R)-7-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-methoxy-7-azaspiro[4.5]decane
CID 165424063
(3R,4R)-1-[(3-methylsulfanylphenyl)methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134708803
(3S,4R)-4-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl-ethylamino]oxolan-3-ol
CID 133131035
(3R,4R)-1-[[1-(3,4-dimethylphenyl)pyrazol-4-yl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134701752
(3R,4R)-1-(pyridin-3-ylmethyl)-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 134709218
N-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63072475

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol (CID 134712888) is (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is Cc1cc(C)n(-c2ccc(F)cc2CN2C[C@@H](Cc3ccncc3)[C@@H](O)C2)n1.
What is the InChIKey of (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is CTEJKGIVZMCAII-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-15-9-16(2)27(25-15)21-4-3-20(23)11-18(21)12-26-13-19(22(28)14-26)10-17-5-7-24-8-6-17/h3-9,11,19,22,28H,10,12-14H2,1-2H3/t19-,22+/m1/s1.
What are the key properties of (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol?
(3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 380.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[2-(3,5-dimethylpyrazol-1-yl)-5-fluorophenyl]methyl]-4-(pyridin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 134712888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).