(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C27H30F4N6 — CID 118518340

IUPAC(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCC(C)CCc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@@](N)(CF)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C27H30F4N6/c1-17(2)6-7-18-4-3-5-19-8-10-21(33-23(18)19)25-35-34-22-11-9-20(14-37(22)25)24(27(29,30)31)36-13-12-26(32,15-28)16-36/h3-5,8-11,14,17,24H,6-7,12-13,15-16,32H2,1-2H3/t24-,26-/m1/s1
InChIKeyHBXDMHCVGMHPLE-AOYPEHQESA-N
MW514.57 g/mol
LogP5.51
Rot. Bonds7

About (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 118518340) has the molecular formula C27H30F4N6 and a molecular weight of 514.57 g/mol. Its IUPAC name is (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID118518340
Molecular FormulaC27H30F4N6
Molecular Weight514.57 g/mol
Exact Mass514.25
IUPAC Name(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCC(C)CCc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@@](N)(CF)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C27H30F4N6/c1-17(2)6-7-18-4-3-5-19-8-10-21(33-23(18)19)25-35-34-22-11-9-20(14-37(22)25)24(27(29,30)31)36-13-12-26(32,15-28)16-36/h3-5,8-11,14,17,24H,6-7,12-13,15-16,32H2,1-2H3/t24-,26-/m1/s1
InChIKeyHBXDMHCVGMHPLE-AOYPEHQESA-N
XLogP5.51
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 118518340) is (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is CC(C)CCc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@@](N)(CF)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is HBXDMHCVGMHPLE-AOYPEHQESA-N. The full InChI is InChI=1S/C27H30F4N6/c1-17(2)6-7-18-4-3-5-19-8-10-21(33-23(18)19)25-35-34-22-11-9-20(14-37(22)25)24(27(29,30)31)36-13-12-26(32,15-28)16-36/h3-5,8-11,14,17,24H,6-7,12-13,15-16,32H2,1-2H3/t24-,26-/m1/s1.
What are the key properties of (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 514.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(fluoromethyl)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-(3-methylbutyl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 118518340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).