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

C28H29F2N5O2 — CID 67960079

IUPACtert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3c[nH]c4ccc(-c5c(F)cccc5F)nc34)c2)CC1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)33-18-9-11-35(12-10-18)19-13-17(14-31-15-19)20-16-32-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,32H,9-12H2,1-3H3,(H,33,36)
InChIKeySMYQXCJZRRFXKN-UHFFFAOYSA-N
MW505.57 g/mol
LogP6.06
Rot. Bonds4

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

tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 67960079) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
PubChem CID67960079
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Nametert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cncc(-c3c[nH]c4ccc(-c5c(F)cccc5F)nc34)c2)CC1
InChIInChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)33-18-9-11-35(12-10-18)19-13-17(14-31-15-19)20-16-32-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,32H,9-12H2,1-3H3,(H,33,36)
InChIKeySMYQXCJZRRFXKN-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

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Related Compounds

tert-butyl N-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]-N-piperidin-4-ylcarbamate
CID 123139627
tert-butyl N-[1-[4-[5-(2,6-difluorophenyl)-1H-indol-3-yl]-6-methoxypyrimidin-2-yl]piperidin-4-yl]carbamate
CID 67976781
1-[5-[5-(2-fluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-amine
CID 67960184
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]piperidin-4-yl]carbamate
CID 11949675
tert-butyl N-[1-(5-cyano-3-pyridinyl)piperidin-4-yl]carbamate
CID 66756810
tert-butyl N-[1-[6-(2-fluorophenyl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
CID 154080126
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[4-[3-[4-(trifluoromethyl)piperidin-1-yl]anilino]cyclohexyl]carbamate
CID 171775749
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate;2-(4-chloro-7-methylquinazolin-2-yl)-3-fluorophenol
CID 161198155
tert-butyl N-[1-[3-(3,5-dimethylphenyl)-5-(hydroxymethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 118057666
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate (CID 67960079) is tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-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(-c5c(F)cccc5F)nc34)c2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is SMYQXCJZRRFXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-28(2,3)37-27(36)33-18-9-11-35(12-10-18)19-13-17(14-31-15-19)20-16-32-24-8-7-23(34-26(20)24)25-21(29)5-4-6-22(25)30/h4-8,13-16,18,32H,9-12H2,1-3H3,(H,33,36).
What are the key properties of tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate 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-[1-[5-[5-(2,6-difluorophenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]-3-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 67960079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).