4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H24F3N7O3 — CID 142498312

IUPAC4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(F)(F)F)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H24F3N7O3/c1-34-16-10-14(11-17(35-2)20(16)36-3)31-12-19(27-13-31)28-22-29-21(15-6-4-9-33(15)30-22)32-8-5-7-18(32)23(24,25)26/h4,6,9-13,18H,5,7-8H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyPKUNWOWBYRNCHB-SFHVURJKSA-N
MW503.49 g/mol
LogP4.22
Rot. Bonds7

About 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 142498312) has the molecular formula C23H24F3N7O3 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID142498312
Molecular FormulaC23H24F3N7O3
Molecular Weight503.49 g/mol
Exact Mass503.19
IUPAC Name4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(F)(F)F)c4cccn4n3)c2)cc(OC)c1OC
InChIInChI=1S/C23H24F3N7O3/c1-34-16-10-14(11-17(35-2)20(16)36-3)31-12-19(27-13-31)28-22-29-21(15-6-4-9-33(15)30-22)32-8-5-7-18(32)23(24,25)26/h4,6,9-13,18H,5,7-8H2,1-3H3,(H,28,30)/t18-/m0/s1
InChIKeyPKUNWOWBYRNCHB-SFHVURJKSA-N
XLogP4.22
TPSA90.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 142498312) is 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(F)(F)F)c4cccn4n3)c2)cc(OC)c1OC.
What is the InChIKey of 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is PKUNWOWBYRNCHB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24F3N7O3/c1-34-16-10-14(11-17(35-2)20(16)36-3)31-12-19(27-13-31)28-22-29-21(15-6-4-9-33(15)30-22)32-8-5-7-18(32)23(24,25)26/h4,6,9-13,18H,5,7-8H2,1-3H3,(H,28,30)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 503.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]-N-[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 142498312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).