(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol

C19H17F3N4O — CID 169259386

IUPAC(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)18(26-25-17)24-15-9-23-10-16(15)27/h1-8,15-16,23,27H,9-10H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyNGENMTSAZKBUAJ-CVEARBPZSA-N
MW374.37 g/mol
LogP3.06
Rot. Bonds3

About (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol

(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol (PubChem CID 169259386) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
PubChem CID169259386
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)18(26-25-17)24-15-9-23-10-16(15)27/h1-8,15-16,23,27H,9-10H2,(H,24,26)/t15-,16+/m1/s1
InChIKeyNGENMTSAZKBUAJ-CVEARBPZSA-N
XLogP3.06
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
CID 169259305
1-[(3S,4R)-3-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 169259307
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyridazin-8-amine
CID 169259248
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874
(3S,4R)-4-[[8-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]amino]pyrrolidin-3-ol
CID 169259312
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
2-[4-[[(1S,2S)-2-hydroxycyclohexyl]amino]phthalazin-1-yl]-5-(trifluoromethyl)phenol
CID 167292905
(1S)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cycloheptan-1-ol
CID 175538440
3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]oxolan-3-ol
CID 169259706
1-chloro-4-[4-(trifluoromethyl)phenyl]phthalazine;[1-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclobutyl]methylcarbamic acid
CID 170311563
3-[[4-(4-chlorophenyl)phthalazin-1-yl]amino]cyclobutan-1-ol
CID 169230291
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol (CID 169259386) is (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol is O[C@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol?
The InChIKey is NGENMTSAZKBUAJ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)18(26-25-17)24-15-9-23-10-16(15)27/h1-8,15-16,23,27H,9-10H2,(H,24,26)/t15-,16+/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol?
(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol has a molecular weight of 374.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol is sourced from PubChem (CID 169259386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).