tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate

C20H25BrN6O3 — CID 90893718

IUPACtert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)CC#N)c12)[C@@H]1CCCNC1
InChIInChI=1S/C20H25BrN6O3/c1-20(2,3)30-19(29)27(12-5-4-8-23-9-12)17-13(21)10-24-18-16(17)14(11-25-18)26-15(28)6-7-22/h10-12,23H,4-6,8-9H2,1-3H3,(H,24,25)(H,26,28)/t12-/m1/s1
InChIKeyRCYQRECMFCZANG-GFCCVEGCSA-N
MW477.36 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate

tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (PubChem CID 90893718) has the molecular formula C20H25BrN6O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
PubChem CID90893718
Molecular FormulaC20H25BrN6O3
Molecular Weight477.36 g/mol
Exact Mass476.12
IUPAC Nametert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)CC#N)c12)[C@@H]1CCCNC1
InChIInChI=1S/C20H25BrN6O3/c1-20(2,3)30-19(29)27(12-5-4-8-23-9-12)17-13(21)10-24-18-16(17)14(11-25-18)26-15(28)6-7-22/h10-12,23H,4-6,8-9H2,1-3H3,(H,24,25)(H,26,28)/t12-/m1/s1
InChIKeyRCYQRECMFCZANG-GFCCVEGCSA-N
XLogP3.67
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-bromo-3-(butanoylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 90861443
tert-butyl N-[5-bromo-3-[(6-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 91337423
tert-butyl N-[5-bromo-3-[(5-methylpyridine-3-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate
CID 90885671
tert-butyl N-(azetidin-3-yl)-N-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]carbamate
CID 91188743
tert-butyl N-(6-bromoquinolin-4-yl)-N-piperidin-3-ylcarbamate
CID 67309213
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
CID 141141954
tert-butyl N-[5-carbamoyl-4-[4-(morpholine-4-carbonyl)anilino]-2-pyridinyl]-N-[(3R)-piperidin-3-yl]carbamate
CID 67128178
tert-butyl N-[5-cyano-6-[4-(1-methylpiperidin-4-yl)anilino]pyrazin-2-yl]-N-piperidin-3-ylcarbamate
CID 118143117
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-piperidin-3-yl-N-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,7-naphthyridin-4-yl]carbamate
CID 90832305
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
tert-butyl N-[(3R)-1-[5-bromo-3-[(5-methylpyrazine-2-carbonyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
CID 67045343

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate (CID 90893718) is tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N(c1c(Br)cnc2[nH]cc(NC(=O)CC#N)c12)[C@@H]1CCCNC1.
What is the InChIKey of tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
The InChIKey is RCYQRECMFCZANG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H25BrN6O3/c1-20(2,3)30-19(29)27(12-5-4-8-23-9-12)17-13(21)10-24-18-16(17)14(11-25-18)26-15(28)6-7-22/h10-12,23H,4-6,8-9H2,1-3H3,(H,24,25)(H,26,28)/t12-/m1/s1.
What are the key properties of tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate?
tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate has a molecular weight of 477.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-bromo-3-[(2-cyanoacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-[(3R)-piperidin-3-yl]carbamate is sourced from PubChem (CID 90893718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).