7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

C25H30F3N5 — CID 156527075

IUPAC7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CC[C@@H](N(C)C)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5/c1-15-20(7-6-8-23(15)25(26,27)28)16(2)29-24-22-13-18(9-10-21(22)17(3)30-31-24)33-12-11-19(14-33)32(4)5/h6-10,13,16,19H,11-12,14H2,1-5H3,(H,29,31)/t16-,19-/m1/s1
InChIKeyLKFCWRXHBZFERM-VQIMIIECSA-N
MW457.54 g/mol
LogP5.58
Rot. Bonds5

About 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine

7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (PubChem CID 156527075) has the molecular formula C25H30F3N5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.

Molecular Properties

Compound Name7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
PubChem CID156527075
Molecular FormulaC25H30F3N5
Molecular Weight457.54 g/mol
Exact Mass457.25
IUPAC Name7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CC[C@@H](N(C)C)C4)cc23)cccc1C(F)(F)F
InChIInChI=1S/C25H30F3N5/c1-15-20(7-6-8-23(15)25(26,27)28)16(2)29-24-22-13-18(9-10-21(22)17(3)30-31-24)33-12-11-19(14-33)32(4)5/h6-10,13,16,19H,11-12,14H2,1-5H3,(H,29,31)/t16-,19-/m1/s1
InChIKeyLKFCWRXHBZFERM-VQIMIIECSA-N
XLogP5.58
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sos1-IN-12
CID 156495874
1-N,1-N-dimethyl-4-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-6-piperazin-1-ylphthalazine-1,4-diamine
CID 156495704
1-methyl-4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
CID 156526617
4-methyl-N-(2-phenylethyl)phthalazin-1-amine
CID 6416438
4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperidin-4-ylphthalazin-1-amine
CID 156495651
7-N,7-N,4-trimethyl-1-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazine-1,7-diamine
CID 156527291
US11702418, Example 18-1
CID 156495488
US11702418, Example 10-65
CID 156495503
US11702418, Example 10-42
CID 156495576
US11702418, Example 10-36
CID 156495594
US11702418, Example 10-18
CID 156495596
US11702418, Example 1-32
CID 156495599

Frequently Asked Questions

What is the IUPAC name of 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The IUPAC name of 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine (CID 156527075) is 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine.
What is the SMILES notation for 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The canonical SMILES for 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CC[C@@H](N(C)C)C4)cc23)cccc1C(F)(F)F.
What is the InChIKey of 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
The InChIKey is LKFCWRXHBZFERM-VQIMIIECSA-N. The full InChI is InChI=1S/C25H30F3N5/c1-15-20(7-6-8-23(15)25(26,27)28)16(2)29-24-22-13-18(9-10-21(22)17(3)30-31-24)33-12-11-19(14-33)32(4)5/h6-10,13,16,19H,11-12,14H2,1-5H3,(H,29,31)/t16-,19-/m1/s1.
What are the key properties of 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine?
7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine has a molecular weight of 457.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine is sourced from PubChem (CID 156527075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).