tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

C28H30FN5O2 — CID 86709774

IUPACtert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3c[nH]c4ccc(-c5ccccc5F)nc34)c2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)32-19-10-12-34(13-11-19)20-14-18(15-30-16-20)22-17-31-25-9-8-24(33-26(22)25)21-6-4-5-7-23(21)29/h4-9,14-17,19,31H,10-13H2,1-3H3,(H,32,35)
InChIKeyRJHOIKMPKVHSEC-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.92
Rot. Bonds4

About tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 86709774) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID86709774
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Nametert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3c[nH]c4ccc(-c5ccccc5F)nc34)c2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)32-19-10-12-34(13-11-19)20-14-18(15-30-16-20)22-17-31-25-9-8-24(33-26(22)25)21-6-4-5-7-23(21)29/h4-9,14-17,19,31H,10-13H2,1-3H3,(H,32,35)
InChIKeyRJHOIKMPKVHSEC-UHFFFAOYSA-N
XLogP5.92
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (CID 86709774) is tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3c[nH]c4ccc(-c5ccccc5F)nc34)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is RJHOIKMPKVHSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)32-19-10-12-34(13-11-19)20-14-18(15-30-16-20)22-17-31-25-9-8-24(33-26(22)25)21-6-4-5-7-23(21)29/h4-9,14-17,19,31H,10-13H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 487.58 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 86709774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).