(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid

C25H26FN7O3 — CID 175855629

IUPAC(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
SMILESCOCc1ccc2c(N[C@H]3[C@H](C(=O)O)[C@H]4CC[C@@H]3C3CCC34)nc(-c3[nH]nc4ncc(F)cc34)nn12
InChIInChI=1S/C25H26FN7O3/c1-36-10-12-2-7-18-23(28-20-16-6-5-15(19(20)25(34)35)13-3-4-14(13)16)29-24(32-33(12)18)21-17-8-11(26)9-27-22(17)31-30-21/h2,7-9,13-16,19-20H,3-6,10H2,1H3,(H,34,35)(H,27,30,31)(H,28,29,32)/t13?,14?,15-,16+,19+,20+/m0/s1
InChIKeyUEGBESVAORMZLH-FFJJZHKSSA-N
MW491.53 g/mol
LogP3.50
Rot. Bonds6

About (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid

(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid (PubChem CID 175855629) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid.

Molecular Properties

Compound Name(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
PubChem CID175855629
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
SMILESCOCc1ccc2c(N[C@H]3[C@H](C(=O)O)[C@H]4CC[C@@H]3C3CCC34)nc(-c3[nH]nc4ncc(F)cc34)nn12
InChIInChI=1S/C25H26FN7O3/c1-36-10-12-2-7-18-23(28-20-16-6-5-15(19(20)25(34)35)13-3-4-14(13)16)29-24(32-33(12)18)21-17-8-11(26)9-27-22(17)31-30-21/h2,7-9,13-16,19-20H,3-6,10H2,1H3,(H,34,35)(H,27,30,31)(H,28,29,32)/t13?,14?,15-,16+,19+,20+/m0/s1
InChIKeyUEGBESVAORMZLH-FFJJZHKSSA-N
XLogP3.50
TPSA130.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid with MolForge

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Related Compounds

ethyl (2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 170117430
(1R,5S,6R,7R)-7-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylic acid
CID 175855691
(1R,6S,7S)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid
CID 166941133
N-[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]methanimine
CID 166941567
ethyl (1R,5S,6S,7S)-7-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
CID 169029122
(2R,3R)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-7-(methylaminomethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175895881
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 138746680
(2R,3R)-3-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175945793
(2S,3S)-3-[[7-(dimethylamino)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 169029086
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-yliodanuidyloxybicyclo[2.2.2]octane-2-carboxamide
CID 167449462
3-[[7-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175855718
3-[[7-cyano-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 175757639

Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The IUPAC name of (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid (CID 175855629) is (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid.
What is the SMILES notation for (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The canonical SMILES for (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid is COCc1ccc2c(N[C@H]3[C@H](C(=O)O)[C@H]4CC[C@@H]3C3CCC34)nc(-c3[nH]nc4ncc(F)cc34)nn12.
What is the InChIKey of (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
The InChIKey is UEGBESVAORMZLH-FFJJZHKSSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-36-10-12-2-7-18-23(28-20-16-6-5-15(19(20)25(34)35)13-3-4-14(13)16)29-24(32-33(12)18)21-17-8-11(26)9-27-22(17)31-30-21/h2,7-9,13-16,19-20H,3-6,10H2,1H3,(H,34,35)(H,27,30,31)(H,28,29,32)/t13?,14?,15-,16+,19+,20+/m0/s1.
What are the key properties of (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid?
(1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid has a molecular weight of 491.53 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R,8R)-8-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[4.2.2.02,5]decane-7-carboxylic acid is sourced from PubChem (CID 175855629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).