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

C26H27F3N8 — CID 71004776

IUPAC(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCc1c(C2C=NN(C)C2)ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C26H27F3N8/c1-15-20(18-11-31-35(2)12-18)6-3-16-4-7-21(32-23(15)16)25-34-33-22-8-5-17(13-37(22)25)24(26(27,28)29)36-10-9-19(30)14-36/h3-8,11,13,18-19,24H,9-10,12,14,30H2,1-2H3/t18?,19-,24+/m0/s1
InChIKeyKDFHSYRQGOBNRQ-OZOSHOQESA-N
MW508.55 g/mol
LogP3.90
Rot. Bonds4

About (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (PubChem CID 71004776) has the molecular formula C26H27F3N8 and a molecular weight of 508.55 g/mol. Its IUPAC name is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
PubChem CID71004776
Molecular FormulaC26H27F3N8
Molecular Weight508.55 g/mol
Exact Mass508.23
IUPAC Name(3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine
SMILESCc1c(C2C=NN(C)C2)ccc2ccc(-c3nnc4ccc([C@@H](N5CC[C@H](N)C5)C(F)(F)F)cn34)nc12
InChIInChI=1S/C26H27F3N8/c1-15-20(18-11-31-35(2)12-18)6-3-16-4-7-21(32-23(15)16)25-34-33-22-8-5-17(13-37(22)25)24(26(27,28)29)36-10-9-19(30)14-36/h3-8,11,13,18-19,24H,9-10,12,14,30H2,1-2H3/t18?,19-,24+/m0/s1
InChIKeyKDFHSYRQGOBNRQ-OZOSHOQESA-N
XLogP3.90
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine (CID 71004776) is (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is Cc1c(C2C=NN(C)C2)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-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is KDFHSYRQGOBNRQ-OZOSHOQESA-N. The full InChI is InChI=1S/C26H27F3N8/c1-15-20(18-11-31-35(2)12-18)6-3-16-4-7-21(32-23(15)16)25-34-33-22-8-5-17(13-37(22)25)24(26(27,28)29)36-10-9-19(30)14-36/h3-8,11,13,18-19,24H,9-10,12,14,30H2,1-2H3/t18?,19-,24+/m0/s1.
What are the key properties of (3S)-1-[(1R)-2,2,2-trifluoro-1-[3-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 508.55 g/mol, XLogP of 3.90, 4 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-[8-methyl-7-(2-methyl-3,4-dihydropyrazol-4-yl)quinolin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 71004776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).