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

C26H29F3N6O2 — CID 71005025

IUPAC(3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)COc1ccc2ccc(-c3nnc4ccc([C@H](N5CC[C@](C)(N)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C26H29F3N6O2/c1-16(36-3)14-37-19-7-4-17-5-8-20(31-21(17)12-19)24-33-32-22-9-6-18(13-35(22)24)23(26(27,28)29)34-11-10-25(2,30)15-34/h4-9,12-13,16,23H,10-11,14-15,30H2,1-3H3/t16-,23-,25-/m0/s1
InChIKeyKIKPNDIYYUWYOX-KXXXHFJOSA-N
MW514.55 g/mol
LogP4.38
Rot. Bonds7

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

(3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 71005025) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID71005025
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name(3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)COc1ccc2ccc(-c3nnc4ccc([C@H](N5CC[C@](C)(N)C5)C(F)(F)F)cn34)nc2c1
InChIInChI=1S/C26H29F3N6O2/c1-16(36-3)14-37-19-7-4-17-5-8-20(31-21(17)12-19)24-33-32-22-9-6-18(13-35(22)24)23(26(27,28)29)34-11-10-25(2,30)15-34/h4-9,12-13,16,23H,10-11,14-15,30H2,1-3H3/t16-,23-,25-/m0/s1
InChIKeyKIKPNDIYYUWYOX-KXXXHFJOSA-N
XLogP4.38
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 71005025) is (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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)COc1ccc2ccc(-c3nnc4ccc([C@H](N5CC[C@](C)(N)C5)C(F)(F)F)cn34)nc2c1.
What is the InChIKey of (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is KIKPNDIYYUWYOX-KXXXHFJOSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-16(36-3)14-37-19-7-4-17-5-8-20(31-21(17)12-19)24-33-32-22-9-6-18(13-35(22)24)23(26(27,28)29)34-11-10-25(2,30)15-34/h4-9,12-13,16,23H,10-11,14-15,30H2,1-3H3/t16-,23-,25-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[7-[(2S)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
(3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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 514.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(1S)-2,2,2-trifluoro-1-[3-[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 71005025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).