tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

C28H29F2N5O2 — CID 123139627

IUPACtert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2c[nH]c3ccc(-c4c(F)cccc4F)nc23)c1)C1CCNCC1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35(18-9-11-31-12-10-18)19-13-17(14-32-15-19)20-16-33-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,31,33H,9-12H2,1-3H3
InChIKeyBDJAZWRLWZPRCE-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (PubChem CID 123139627) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
PubChem CID123139627
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Nametert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1cncc(-c2c[nH]c3ccc(-c4c(F)cccc4F)nc23)c1)C1CCNCC1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35(18-9-11-31-12-10-18)19-13-17(14-32-15-19)20-16-33-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,31,33H,9-12H2,1-3H3
InChIKeyBDJAZWRLWZPRCE-UHFFFAOYSA-N
XLogP6.06
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Fluorophenyl)-2-(pyridin-4-yl)-1h-pyrrolo[3,2-b]pyridine
CID 11833097
9H-Pyrido(3,4-b)indole, 1,2,3,4-tetrahydro-2-(1-oxo-3-(1-piperidinyl)propyl)-1-(3-pyridinyl)-
CID 365605
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]ethyl]acetamide
CID 44449175
2-[[4-(1H-pyrrolo[3,2-b]pyridin-3-yl)cyclohexyl]amino]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetamide
CID 57344305
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001490
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10001491
8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(pyridin-3-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10454135
1-[4-acetyl-3-[[4-[5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidin-1-yl]methyl]piperazin-1-yl]ethanone
CID 44453541
1-(1-Cyclohexyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea
CID 127034599
1-(1-Cyclohex-2-en-1-yl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)-3-ethylurea
CID 127034797
1-Ethyl-3-(1-prop-2-enyl-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl)urea
CID 127036734
5-(2-Fluoro-3-pyridinyl)-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 166630484

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate (CID 123139627) is tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1cncc(-c2c[nH]c3ccc(-c4c(F)cccc4F)nc23)c1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
The InChIKey is BDJAZWRLWZPRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)35(18-9-11-31-12-10-18)19-13-17(14-32-15-19)20-16-33-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,31,33H,9-12H2,1-3H3.
What are the key properties of tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate has a molecular weight of 505.57 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 123139627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).