[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

C25H24F4N6O3 — CID 70983324

IUPAC[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H24F4N6O3/c1-13(2)38-19-10-16(26)9-14-3-5-18(31-21(14)19)23-33-32-20-6-4-15(11-35(20)23)22(25(27,28)29)34-8-7-17(12-34)30-24(36)37/h3-6,9-11,13,17,22,30H,7-8,12H2,1-2H3,(H,36,37)/t17?,22-/m1/s1
InChIKeyVZKBYIGATXFCNC-IVAFLUGOSA-N
MW532.50 g/mol
LogP4.82
Rot. Bonds6

About [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid

[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 70983324) has the molecular formula C25H24F4N6O3 and a molecular weight of 532.50 g/mol. Its IUPAC name is [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
PubChem CID70983324
Molecular FormulaC25H24F4N6O3
Molecular Weight532.50 g/mol
Exact Mass532.18
IUPAC Name[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H24F4N6O3/c1-13(2)38-19-10-16(26)9-14-3-5-18(31-21(14)19)23-33-32-20-6-4-15(11-35(20)23)22(25(27,28)29)34-8-7-17(12-34)30-24(36)37/h3-6,9-11,13,17,22,30H,7-8,12H2,1-2H3,(H,36,37)/t17?,22-/m1/s1
InChIKeyVZKBYIGATXFCNC-IVAFLUGOSA-N
XLogP4.82
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid (CID 70983324) is [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is CC(C)Oc1cc(F)cc2ccc(-c3nnc4ccc([C@@H](N5CCC(NC(=O)O)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is VZKBYIGATXFCNC-IVAFLUGOSA-N. The full InChI is InChI=1S/C25H24F4N6O3/c1-13(2)38-19-10-16(26)9-14-3-5-18(31-21(14)19)23-33-32-20-6-4-15(11-35(20)23)22(25(27,28)29)34-8-7-17(12-34)30-24(36)37/h3-6,9-11,13,17,22,30H,7-8,12H2,1-2H3,(H,36,37)/t17?,22-/m1/s1.
What are the key properties of [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid?
[1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 532.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-2,2,2-trifluoro-1-[3-(6-fluoro-8-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 70983324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).