tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

C25H23ClF3N5O3 — CID 146161938

IUPACtert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C25H23ClF3N5O3/c1-24(2,3)37-23(36)34(13-14-4-6-19(30-9-14)25(27,28)29)20-7-5-15(10-31-20)21(35)18-12-33-22-17(18)8-16(26)11-32-22/h4-12,21,35H,13H2,1-3H3,(H,32,33)
InChIKeyMBULVTJYTYZISE-UHFFFAOYSA-N
MW533.94 g/mol
LogP6.05
Rot. Bonds5

About tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate

tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (PubChem CID 146161938) has the molecular formula C25H23ClF3N5O3 and a molecular weight of 533.94 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
PubChem CID146161938
Molecular FormulaC25H23ClF3N5O3
Molecular Weight533.94 g/mol
Exact Mass533.14
IUPAC Nametert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1
InChIInChI=1S/C25H23ClF3N5O3/c1-24(2,3)37-23(36)34(13-14-4-6-19(30-9-14)25(27,28)29)20-7-5-15(10-31-20)21(35)18-12-33-22-17(18)8-16(26)11-32-22/h4-12,21,35H,13H2,1-3H3,(H,32,33)
InChIKeyMBULVTJYTYZISE-UHFFFAOYSA-N
XLogP6.05
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.94
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
alpha-[6-(Di-Boc-amino)-3-pyridyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine-3-methanol
CID 122675055
[5-[4-chloro-3-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
CID 25124235
[5-[4-chloro-3-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
CID 57537576
[5-(4-chloro-3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
CID 57537578
[5-[4-chloro-3-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-(3-fluoro-2-pyridinyl)methanol
CID 57537653
[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]methanol
CID 57597829
[6-[(2-chlorophenyl)methylamino]-2-fluoro-3-pyridinyl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanol
CID 57619317
{5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxy-methyl]-pyridin-2-yl}-(5-fluoro-2-methoxy-pyridin-3-ylmethyl)-carbamic acid tert-butyl ester
CID 57963227
1-butyl-3-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-1-methylurea
CID 58065904
1-[3-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2,4-difluorophenyl]-3-(2-morpholin-4-ylethyl)urea
CID 58065940
1-butyl-3-[2,4-difluoro-3-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]urea
CID 58065945

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate (CID 146161938) is tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(C(F)(F)F)nc1)c1ccc(C(O)c2c[nH]c3ncc(Cl)cc23)cn1.
What is the InChIKey of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
The InChIKey is MBULVTJYTYZISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O3/c1-24(2,3)37-23(36)34(13-14-4-6-19(30-9-14)25(27,28)29)20-7-5-15(10-31-20)21(35)18-12-33-22-17(18)8-16(26)11-32-22/h4-12,21,35H,13H2,1-3H3,(H,32,33).
What are the key properties of tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate?
tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate has a molecular weight of 533.94 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 146161938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).