6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid

C44H44F6N12O3 — CID 158370011

IUPAC6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O.C13H16N6.C9H7F3O2/c23-22(24,25)18-6-2-1-4-16(18)13-21(32)27-19-7-8-20(30-29-19)31-11-9-15(14-31)12-17-5-3-10-26-28-17;14-12-3-4-13(18-17-12)19-7-5-10(9-19)8-11-2-1-6-15-16-11;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-8,10,15H,9,11-14H2,(H,27,29,32);1-4,6,10H,5,7-9H2,(H2,14,17);1-4H,5H2,(H,13,14)/t15-;10-;/m00./s1
InChIKeyGUMNZERJAGNNTM-UAHIAQOSSA-N
MW902.91 g/mol
LogP6.79
Rot. Bonds11

About 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid

6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 158370011) has the molecular formula C44H44F6N12O3 and a molecular weight of 902.91 g/mol. Its IUPAC name is 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID158370011
Molecular FormulaC44H44F6N12O3
Molecular Weight902.91 g/mol
Exact Mass902.36
IUPAC Name6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESNc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(O)Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O.C13H16N6.C9H7F3O2/c23-22(24,25)18-6-2-1-4-16(18)13-21(32)27-19-7-8-20(30-29-19)31-11-9-15(14-31)12-17-5-3-10-26-28-17;14-12-3-4-13(18-17-12)19-7-5-10(9-19)8-11-2-1-6-15-16-11;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-8,10,15H,9,11-14H2,(H,27,29,32);1-4,6,10H,5,7-9H2,(H2,14,17);1-4H,5H2,(H,13,14)/t15-;10-;/m00./s1
InChIKeyGUMNZERJAGNNTM-UAHIAQOSSA-N
XLogP6.79
TPSA202.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.91
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid with MolForge

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Related Compounds

(2R)-2-methoxy-2-(3-methoxyphenyl)-N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 159689976
(2R)-2-[3-(difluoromethoxy)phenyl]-2-methoxy-N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]acetamide
CID 158686121
6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid
CID 67172654
N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]-2-methylpropanamide
CID 113044874
methyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044887
6-[[(3R)-1-pyridin-2-ylpiperidin-3-yl]methyl]pyridazin-3-amine
CID 95847067
2-[2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetic acid
CID 91659625
tert-butyl N-[6-(4-benzylpiperidin-1-yl)pyridazin-3-yl]carbamate
CID 113044889
N-(6-morpholin-4-ylpyridazin-3-yl)-2-phenylacetamide
CID 113039672
1-[6-[[2-(3-methylphenyl)acetyl]amino]pyridazin-3-yl]piperidine-3-carboxylic acid
CID 122660230
[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]methanol
CID 130626069
2-phenyl-N-[6-(4-pyridin-2-ylpiperazin-1-yl)pyridazin-3-yl]acetamide
CID 113043868

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid (CID 158370011) is 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid is Nc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(Cc1ccccc1C(F)(F)F)Nc1ccc(N2CC[C@@H](Cc3cccnn3)C2)nn1.O=C(O)Cc1ccccc1C(F)(F)F.
What is the InChIKey of 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is GUMNZERJAGNNTM-UAHIAQOSSA-N. The full InChI is InChI=1S/C22H21F3N6O.C13H16N6.C9H7F3O2/c23-22(24,25)18-6-2-1-4-16(18)13-21(32)27-19-7-8-20(30-29-19)31-11-9-15(14-31)12-17-5-3-10-26-28-17;14-12-3-4-13(18-17-12)19-7-5-10(9-19)8-11-2-1-6-15-16-11;10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-8,10,15H,9,11-14H2,(H,27,29,32);1-4,6,10H,5,7-9H2,(H2,14,17);1-4H,5H2,(H,13,14)/t15-;10-;/m00./s1.
What are the key properties of 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid?
6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 902.91 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-amine;N-[6-[(3S)-3-(pyridazin-3-ylmethyl)pyrrolidin-1-yl]pyridazin-3-yl]-2-[2-(trifluoromethyl)phenyl]acetamide;2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 158370011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).