(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H26F4N6O2 — CID 71004992

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCO[C@@H](C)COc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C25H26F4N6O2/c1-14(36-2)13-37-21-10-20-15(9-18(21)26)3-5-19(31-20)24-33-32-22-6-4-16(11-35(22)24)23(25(27,28)29)34-8-7-17(30)12-34/h3-6,9-11,14,17,23H,7-8,12-13,30H2,1-2H3/t14-,17-,23+/m0/s1
InChIKeyDGLDQWPVLNUYJN-XBCBRRGRSA-N
MW518.52 g/mol
LogP4.13
Rot. Bonds7

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 71004992) has the molecular formula C25H26F4N6O2 and a molecular weight of 518.52 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID71004992
Molecular FormulaC25H26F4N6O2
Molecular Weight518.52 g/mol
Exact Mass518.21
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCO[C@@H](C)COc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)ccc2cc1F
InChIInChI=1S/C25H26F4N6O2/c1-14(36-2)13-37-21-10-20-15(9-18(21)26)3-5-19(31-20)24-33-32-22-6-4-16(11-35(22)24)23(25(27,28)29)34-8-7-17(30)12-34/h3-6,9-11,14,17,23H,7-8,12-13,30H2,1-2H3/t14-,17-,23+/m0/s1
InChIKeyDGLDQWPVLNUYJN-XBCBRRGRSA-N
XLogP4.13
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]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)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 71004992) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is CO[C@@H](C)COc1cc2nc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)ccc2cc1F.
What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is DGLDQWPVLNUYJN-XBCBRRGRSA-N. The full InChI is InChI=1S/C25H26F4N6O2/c1-14(36-2)13-37-21-10-20-15(9-18(21)26)3-5-19(31-20)24-33-32-22-6-4-16(11-35(22)24)23(25(27,28)29)34-8-7-17(30)12-34/h3-6,9-11,14,17,23H,7-8,12-13,30H2,1-2H3/t14-,17-,23+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 518.52 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[6-fluoro-7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 71004992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).