tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

C27H33FN4O3 — CID 90412414

IUPACtert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C(=O)OC(C)(C)C)C4)C3)cc12
InChIInChI=1S/C27H33FN4O3/c1-27(2,3)35-26(33)32-12-9-19(16-32)31-11-8-17(15-31)23-14-22-20(7-10-29-25(22)30-23)21-13-18(28)5-6-24(21)34-4/h5-7,10,13-14,17,19H,8-9,11-12,15-16H2,1-4H3,(H,29,30)
InChIKeyVKZVPMZFUKVRTD-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.18
Rot. Bonds4

About tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 90412414) has the molecular formula C27H33FN4O3 and a molecular weight of 480.58 g/mol. Its IUPAC name is tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID90412414
Molecular FormulaC27H33FN4O3
Molecular Weight480.58 g/mol
Exact Mass480.25
IUPAC Nametert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C(=O)OC(C)(C)C)C4)C3)cc12
InChIInChI=1S/C27H33FN4O3/c1-27(2,3)35-26(33)32-12-9-19(16-32)31-11-8-17(15-31)23-14-22-20(7-10-29-25(22)30-23)21-13-18(28)5-6-24(21)34-4/h5-7,10,13-14,17,19H,8-9,11-12,15-16H2,1-4H3,(H,29,30)
InChIKeyVKZVPMZFUKVRTD-UHFFFAOYSA-N
XLogP5.18
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate (CID 90412414) is tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C4CCN(C(=O)OC(C)(C)C)C4)C3)cc12.
What is the InChIKey of tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is VKZVPMZFUKVRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O3/c1-27(2,3)35-26(33)32-12-9-19(16-32)31-11-8-17(15-31)23-14-22-20(7-10-29-25(22)30-23)21-13-18(28)5-6-24(21)34-4/h5-7,10,13-14,17,19H,8-9,11-12,15-16H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 480.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrrolidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90412414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).