methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate

C27H28FN3O4 — CID 118897209

IUPACmethyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN3O4/c1-34-24-10-9-18(28)14-20(24)19-11-12-29-25-21(19)15-22(30-25)16-5-7-17(8-6-16)26(32)31-13-3-4-23(31)27(33)35-2/h5,9-12,14-15,17,23H,3-4,6-8,13H2,1-2H3,(H,29,30)/t17?,23-/m0/s1
InChIKeyMNPRMUJMPKOGGT-VXLWULRPSA-N
MW477.54 g/mol
LogP4.73
Rot. Bonds5

About methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 118897209) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate
PubChem CID118897209
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C27H28FN3O4/c1-34-24-10-9-18(28)14-20(24)19-11-12-29-25-21(19)15-22(30-25)16-5-7-17(8-6-16)26(32)31-13-3-4-23(31)27(33)35-2/h5,9-12,14-15,17,23H,3-4,6-8,13H2,1-2H3,(H,29,30)/t17?,23-/m0/s1
InChIKeyMNPRMUJMPKOGGT-VXLWULRPSA-N
XLogP4.73
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate (CID 118897209) is methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is MNPRMUJMPKOGGT-VXLWULRPSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-34-24-10-9-18(28)14-20(24)19-11-12-29-25-21(19)15-22(30-25)16-5-7-17(8-6-16)26(32)31-13-3-4-23(31)27(33)35-2/h5,9-12,14-15,17,23H,3-4,6-8,13H2,1-2H3,(H,29,30)/t17?,23-/m0/s1.
What are the key properties of methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118897209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).