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

C20H18F3N5O — CID 169259305

IUPAC(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)19(28-27-17)26-16-10-25-9-15(16)18(24)29/h1-8,15-16,25H,9-10H2,(H2,24,29)(H,26,28)/t15-,16-/m1/s1
InChIKeyNELBMDVAGQTGDR-HZPDHXFCSA-N
MW401.39 g/mol
LogP2.80
Rot. Bonds4

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

(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide (PubChem CID 169259305) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
PubChem CID169259305
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Name(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide
SMILESNC(=O)[C@@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12
InChIInChI=1S/C20H18F3N5O/c21-20(22,23)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)19(28-27-17)26-16-10-25-9-15(16)18(24)29/h1-8,15-16,25H,9-10H2,(H2,24,29)(H,26,28)/t15-,16-/m1/s1
InChIKeyNELBMDVAGQTGDR-HZPDHXFCSA-N
XLogP2.80
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidin-3-ol
CID 169259386
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
(3R,4S)-3-(methoxymethyl)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-1-carboxylic acid
CID 170311437
N-(1-cyclobutylpiperidin-3-yl)-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 175504874
tert-butyl 1,1-dioxo-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]-1,2-thiazolidine-2-carboxylate
CID 169259566
carbamic acid;N-[[1-(methylsulfonimidoyl)cyclopropyl]methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 170316814
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
N-[(1-methylsulfonylcyclopropyl)methyl]-4-[4-(trifluoromethyl)phenyl]phthalazin-1-amine
CID 169259505
[(3R,5R)-5-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]piperidin-3-yl] formate
CID 171852356
N-[(1R,2R)-2-[[4-[2-hydroxy-4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]cyclohexyl]acetamide
CID 177071243

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide (CID 169259305) is (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide is NC(=O)[C@@H]1CNC[C@H]1Nc1nnc(-c2ccc(C(F)(F)F)cc2)c2ccccc12.
What is the InChIKey of (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide?
The InChIKey is NELBMDVAGQTGDR-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H18F3N5O/c21-20(22,23)12-7-5-11(6-8-12)17-13-3-1-2-4-14(13)19(28-27-17)26-16-10-25-9-15(16)18(24)29/h1-8,15-16,25H,9-10H2,(H2,24,29)(H,26,28)/t15-,16-/m1/s1.
What are the key properties of (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide?
(3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[4-[4-(trifluoromethyl)phenyl]phthalazin-1-yl]amino]pyrrolidine-3-carboxamide is sourced from PubChem (CID 169259305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).