tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate

C24H29FN4O3 — CID 140653438

IUPACtert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(CCNC(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)32-23(30)27-9-10-29-13-15(14-29)20-12-19-17(7-8-26-22(19)28-20)18-11-16(25)5-6-21(18)31-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyHYCSKVMJZUKXIF-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate (PubChem CID 140653438) has the molecular formula C24H29FN4O3 and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
PubChem CID140653438
Molecular FormulaC24H29FN4O3
Molecular Weight440.52 g/mol
Exact Mass440.22
IUPAC Nametert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(CCNC(=O)OC(C)(C)C)C3)cc12
InChIInChI=1S/C24H29FN4O3/c1-24(2,3)32-23(30)27-9-10-29-13-15(14-29)20-12-19-17(7-8-26-22(19)28-20)18-11-16(25)5-6-21(18)31-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,26,28)(H,27,30)
InChIKeyHYCSKVMJZUKXIF-UHFFFAOYSA-N
XLogP4.30
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate is COc1ccc(F)cc1-c1ccnc2[nH]c(C3CN(CCNC(=O)OC(C)(C)C)C3)cc12.
What is the InChIKey of tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate?
The InChIKey is HYCSKVMJZUKXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3/c1-24(2,3)32-23(30)27-9-10-29-13-15(14-29)20-12-19-17(7-8-26-22(19)28-20)18-11-16(25)5-6-21(18)31-4/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,26,28)(H,27,30).
What are the key properties of tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate has a molecular weight of 440.52 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]azetidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140653438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).