[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate

C16H19N5O3 — CID 150611057

IUPAC[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCN(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C1
InChIInChI=1S/C16H19N5O3/c17-16(23)24-10-4-6-21(8-10)12-7-13(20-15(22)9-1-2-9)19-14-11(12)3-5-18-14/h3,5,7,9-10H,1-2,4,6,8H2,(H2,17,23)(H2,18,19,20,22)/t10-/m1/s1
InChIKeyITWYTKYBQXXOQA-SNVBAGLBSA-N
MW329.36 g/mol
LogP1.59
Rot. Bonds4

About [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate

[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate (PubChem CID 150611057) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
PubChem CID150611057
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)O[C@@H]1CCN(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C1
InChIInChI=1S/C16H19N5O3/c17-16(23)24-10-4-6-21(8-10)12-7-13(20-15(22)9-1-2-9)19-14-11(12)3-5-18-14/h3,5,7,9-10H,1-2,4,6,8H2,(H2,17,23)(H2,18,19,20,22)/t10-/m1/s1
InChIKeyITWYTKYBQXXOQA-SNVBAGLBSA-N
XLogP1.59
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560810
N-[4-[(3R)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142752270
N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide
CID 159356202
N-[4-[4-(pyrrolidin-1-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572669
N-[4-(8-butanethioyl-8-azabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 161158312
N-[4-(1-morpholin-4-ylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561805
N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560919
N-[4-[4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138572264
N-[4-[3-fluoro-4-(morpholin-4-ylsulfonylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560994
[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
CID 175225949
N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560831
N-[4-[1-(2-cyanoacetyl)-3,6-dihydro-2H-pyridin-5-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560717

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate (CID 150611057) is [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate is NC(=O)O[C@@H]1CCN(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)C1.
What is the InChIKey of [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate?
The InChIKey is ITWYTKYBQXXOQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19N5O3/c17-16(23)24-10-4-6-21(8-10)12-7-13(20-15(22)9-1-2-9)19-14-11(12)3-5-18-14/h3,5,7,9-10H,1-2,4,6,8H2,(H2,17,23)(H2,18,19,20,22)/t10-/m1/s1.
What are the key properties of [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate?
[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate has a molecular weight of 329.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 150611057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).