ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

C34H34FN7O3 — CID 170551153

IUPACethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3cn(-c4ccc(F)cc4C)c4ncccc34)nn3c(C(=O)NC)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C34H34FN7O3/c1-4-45-34(44)28-19-8-9-20(23-15-22(19)23)29(28)38-31-26-11-12-27(33(43)36-3)42(26)40-30(39-31)24-16-41(32-21(24)6-5-13-37-32)25-10-7-18(35)14-17(25)2/h5-7,10-14,16,19-20,22-23,28-29H,4,8-9,15H2,1-3H3,(H,36,43)(H,38,39,40)/t19-,20+,22?,23?,28-,29-/m0/s1
InChIKeyAKVKLVWJRQDROG-OPGYFIDLSA-N
MW607.69 g/mol
LogP5.18
Rot. Bonds7

About ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate

ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (PubChem CID 170551153) has the molecular formula C34H34FN7O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
PubChem CID170551153
Molecular FormulaC34H34FN7O3
Molecular Weight607.69 g/mol
Exact Mass607.27
IUPAC Nameethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3cn(-c4ccc(F)cc4C)c4ncccc34)nn3c(C(=O)NC)ccc23)[C@@H]2CC[C@H]1C1CC12
InChIInChI=1S/C34H34FN7O3/c1-4-45-34(44)28-19-8-9-20(23-15-22(19)23)29(28)38-31-26-11-12-27(33(43)36-3)42(26)40-30(39-31)24-16-41(32-21(24)6-5-13-37-32)25-10-7-18(35)14-17(25)2/h5-7,10-14,16,19-20,22-23,28-29H,4,8-9,15H2,1-3H3,(H,36,43)(H,38,39,40)/t19-,20+,22?,23?,28-,29-/m0/s1
InChIKeyAKVKLVWJRQDROG-OPGYFIDLSA-N
XLogP5.18
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate (CID 170551153) is ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is CCOC(=O)[C@@H]1[C@@H](Nc2nc(-c3cn(-c4ccc(F)cc4C)c4ncccc34)nn3c(C(=O)NC)ccc23)[C@@H]2CC[C@H]1C1CC12.
What is the InChIKey of ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
The InChIKey is AKVKLVWJRQDROG-OPGYFIDLSA-N. The full InChI is InChI=1S/C34H34FN7O3/c1-4-45-34(44)28-19-8-9-20(23-15-22(19)23)29(28)38-31-26-11-12-27(33(43)36-3)42(26)40-30(39-31)24-16-41(32-21(24)6-5-13-37-32)25-10-7-18(35)14-17(25)2/h5-7,10-14,16,19-20,22-23,28-29H,4,8-9,15H2,1-3H3,(H,36,43)(H,38,39,40)/t19-,20+,22?,23?,28-,29-/m0/s1.
What are the key properties of ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate?
ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate has a molecular weight of 607.69 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S,7S)-7-[[2-[1-(4-fluoro-2-methylphenyl)pyrrolo[2,3-b]pyridin-3-yl]-7-(methylcarbamoyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]tricyclo[3.2.2.02,4]nonane-6-carboxylate is sourced from PubChem (CID 170551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).