(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid

C24H26FN7O3 — CID 174101183

IUPAC(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid
SMILESCC[C@H]1CCC[C@H](C(=O)O)[C@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nn2c(NC(C)=O)ccc12
InChIInChI=1S/C24H26FN7O3/c1-3-13-5-4-6-15(24(34)35)20(13)29-23-18-7-8-19(28-12(2)33)32(18)31-22(30-23)17-11-27-21-16(17)9-14(25)10-26-21/h7-11,13,15,20H,3-6H2,1-2H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t13-,15-,20-/m0/s1
InChIKeyBLQLPPZWBXFPAI-KPHUOKFYSA-N
MW479.52 g/mol
LogP4.06
Rot. Bonds6

About (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid

(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid (PubChem CID 174101183) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid
PubChem CID174101183
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid
SMILESCC[C@H]1CCC[C@H](C(=O)O)[C@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nn2c(NC(C)=O)ccc12
InChIInChI=1S/C24H26FN7O3/c1-3-13-5-4-6-15(24(34)35)20(13)29-23-18-7-8-19(28-12(2)33)32(18)31-22(30-23)17-11-27-21-16(17)9-14(25)10-26-21/h7-11,13,15,20H,3-6H2,1-2H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t13-,15-,20-/m0/s1
InChIKeyBLQLPPZWBXFPAI-KPHUOKFYSA-N
XLogP4.06
TPSA137.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid (CID 174101183) is (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid is CC[C@H]1CCC[C@H](C(=O)O)[C@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)nn2c(NC(C)=O)ccc12.
What is the InChIKey of (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid?
The InChIKey is BLQLPPZWBXFPAI-KPHUOKFYSA-N. The full InChI is InChI=1S/C24H26FN7O3/c1-3-13-5-4-6-15(24(34)35)20(13)29-23-18-7-8-19(28-12(2)33)32(18)31-22(30-23)17-11-27-21-16(17)9-14(25)10-26-21/h7-11,13,15,20H,3-6H2,1-2H3,(H,26,27)(H,28,33)(H,34,35)(H,29,30,31)/t13-,15-,20-/m0/s1.
What are the key properties of (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid?
(1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid has a molecular weight of 479.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-2-[[7-acetamido-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-3-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 174101183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).