formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C26H29F3N6O4 — CID 118510373

IUPACformic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCO[C@H](C)COc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.O=CO
InChIInChI=1S/C25H27F3N6O2.CH2O2/c1-15(35-2)14-36-20-5-3-4-16-6-8-19(30-22(16)20)24-32-31-21-9-7-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33;2-1-3/h3-9,12,15,18,23H,10-11,13-14,29H2,1-2H3;1H,(H,2,3)/t15-,18+,23-;/m1./s1
InChIKeyBLTRWIYWIWEOFB-WQRIDZCJSA-N
MW546.55 g/mol
LogP3.70
Rot. Bonds7

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

formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 118510373) has the molecular formula C26H29F3N6O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Nameformic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID118510373
Molecular FormulaC26H29F3N6O4
Molecular Weight546.55 g/mol
Exact Mass546.22
IUPAC Nameformic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCO[C@H](C)COc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.O=CO
InChIInChI=1S/C25H27F3N6O2.CH2O2/c1-15(35-2)14-36-20-5-3-4-16-6-8-19(30-22(16)20)24-32-31-21-9-7-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33;2-1-3/h3-9,12,15,18,23H,10-11,13-14,29H2,1-2H3;1H,(H,2,3)/t15-,18+,23-;/m1./s1
InChIKeyBLTRWIYWIWEOFB-WQRIDZCJSA-N
XLogP3.70
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 118510373) is formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-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 formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is CO[C@H](C)COc1cccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.O=CO.
What is the InChIKey of formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is BLTRWIYWIWEOFB-WQRIDZCJSA-N. The full InChI is InChI=1S/C25H27F3N6O2.CH2O2/c1-15(35-2)14-36-20-5-3-4-16-6-8-19(30-22(16)20)24-32-31-21-9-7-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33;2-1-3/h3-9,12,15,18,23H,10-11,13-14,29H2,1-2H3;1H,(H,2,3)/t15-,18+,23-;/m1./s1.
What are the key properties of formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 546.55 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-[(2R)-2-methoxypropoxy]quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 118510373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).