(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine

C25H27F3N6O — CID 70984386

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCc1c(OC(C)C)ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H27F3N6O/c1-14(2)35-20-8-5-16-4-7-19(30-22(16)15(20)3)24-32-31-21-9-6-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33/h4-9,12,14,18,23H,10-11,13,29H2,1-3H3/t18-,23+/m0/s1
InChIKeyYLJYLGRGQSKUGD-FDDCHVKYSA-N
MW484.53 g/mol
LogP4.68
Rot. Bonds5

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 70984386) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID70984386
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCc1c(OC(C)C)ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C25H27F3N6O/c1-14(2)35-20-8-5-16-4-7-19(30-22(16)15(20)3)24-32-31-21-9-6-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33/h4-9,12,14,18,23H,10-11,13,29H2,1-3H3/t18-,23+/m0/s1
InChIKeyYLJYLGRGQSKUGD-FDDCHVKYSA-N
XLogP4.68
TPSA81.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 70984386) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is Cc1c(OC(C)C)ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12.
What is the InChIKey of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is YLJYLGRGQSKUGD-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-14(2)35-20-8-5-16-4-7-19(30-22(16)15(20)3)24-32-31-21-9-6-17(12-34(21)24)23(25(26,27)28)33-11-10-18(29)13-33/h4-9,12,14,18,23H,10-11,13,29H2,1-3H3/t18-,23+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-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-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 484.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-(8-methyl-7-propan-2-yloxyquinolin-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 70984386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).