1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

C27H30FN3O5 — CID 90421083

IUPAC1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30FN3O5/c1-6-35-25(32)18-10-12-31(26(33)36-27(2,3)4)15-21(18)22-14-20-17(9-11-29-24(20)30-22)19-13-16(28)7-8-23(19)34-5/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,29,30)
InChIKeyUSNPTBBNPKATBB-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.34
Rot. Bonds5

About 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (PubChem CID 90421083) has the molecular formula C27H30FN3O5 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
PubChem CID90421083
Molecular FormulaC27H30FN3O5
Molecular Weight495.55 g/mol
Exact Mass495.22
IUPAC Name1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H30FN3O5/c1-6-35-25(32)18-10-12-31(26(33)36-27(2,3)4)15-21(18)22-14-20-17(9-11-29-24(20)30-22)19-13-16(28)7-8-23(19)34-5/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,29,30)
InChIKeyUSNPTBBNPKATBB-UHFFFAOYSA-N
XLogP5.34
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[5-fluoro-2-(trideuteriomethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420042
tert-butyl 4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6,6-dimethyl-2,5-dihydropyridine-1-carboxylate
CID 90413349
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]morpholine-4-carboxylate
CID 90413859
tert-butyl 2-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 90412610
tert-butyl (2S)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-2-methylpiperidine-1-carboxylate
CID 90420655
tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
CID 140653438
tert-butyl 2-[4-[(1R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-en-1-yl]piperidin-1-yl]acetate
CID 118897276
methyl 2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]acetate
CID 139208113
2-[(6R)-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-6-methyl-3,6-dihydro-2H-pyridin-1-yl]acetic acid
CID 90419880
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 118897318
1-[2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylurea
CID 90419827
N-cyclohexyl-4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 90421015

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate (CID 90421083) is 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is CCOC(=O)C1=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
The InChIKey is USNPTBBNPKATBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-6-35-25(32)18-10-12-31(26(33)36-27(2,3)4)15-21(18)22-14-20-17(9-11-29-24(20)30-22)19-13-16(28)7-8-23(19)34-5/h7-9,11,13-14H,6,10,12,15H2,1-5H3,(H,29,30).
What are the key properties of 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate has a molecular weight of 495.55 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 5-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1,4-dicarboxylate is sourced from PubChem (CID 90421083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).