(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

C23H19F4N7O2 — CID 175855691

IUPAC(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
SMILESO=C(O)[C@H]1[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3c(C(F)(F)F)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C23H19F4N7O2/c24-8-5-13-18(31-32-19(13)28-7-8)21-30-20(14-3-4-15(23(25,26)27)34(14)33-21)29-17-10-2-1-9(11-6-12(10)11)16(17)22(35)36/h3-5,7,9-12,16-17H,1-2,6H2,(H,35,36)(H,28,31,32)(H,29,30,33)/t9-,10+,11?,12?,16+,17+/m0/s1
InChIKeyMRVHOLURQCDDBK-ZZFXRVJMSA-N
MW501.44 g/mol
LogP3.98
Rot. Bonds4

About (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

(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 (PubChem CID 175855691) has the molecular formula C23H19F4N7O2 and a molecular weight of 501.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175855691
Molecular FormulaC23H19F4N7O2
Molecular Weight501.44 g/mol
Exact Mass501.15
IUPAC Name(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
SMILESO=C(O)[C@H]1[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3c(C(F)(F)F)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C23H19F4N7O2/c24-8-5-13-18(31-32-19(13)28-7-8)21-30-20(14-3-4-15(23(25,26)27)34(14)33-21)29-17-10-2-1-9(11-6-12(10)11)16(17)22(35)36/h3-5,7,9-12,16-17H,1-2,6H2,(H,35,36)(H,28,31,32)(H,29,30,33)/t9-,10+,11?,12?,16+,17+/m0/s1
InChIKeyMRVHOLURQCDDBK-ZZFXRVJMSA-N
XLogP3.98
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
1-[5-[6-fluoranyl-8-(methylamino)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146646649
1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
CID 146596293
1-[[[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
CID 146646651
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155510680
(2S,3S)-3-[[2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155535392
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401914
US10987354, Example 4
CID 135136719
(2S,3S)-3-[[5-fluoro-2-(6-fluoropyrrolo[3,2-b]pyridin-1-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 153694344
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-9-methylpurin-6-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 155513662
(2S,3S)-3-[[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl]amino]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid;hydrochloride
CID 155514359
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155530488

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H]1[C@H](Nc2nc(-c3[nH]nc4ncc(F)cc34)nn3c(C(F)(F)F)ccc23)[C@@H]2CC[C@H]1C1CC12.
What is the InChIKey of (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?
The InChIKey is MRVHOLURQCDDBK-ZZFXRVJMSA-N. The full InChI is InChI=1S/C23H19F4N7O2/c24-8-5-13-18(31-32-19(13)28-7-8)21-30-20(14-3-4-15(23(25,26)27)34(14)33-21)29-17-10-2-1-9(11-6-12(10)11)16(17)22(35)36/h3-5,7,9-12,16-17H,1-2,6H2,(H,35,36)(H,28,31,32)(H,29,30,33)/t9-,10+,11?,12?,16+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.44 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175855691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).