N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide

C29H31N7O3 — CID 159356202

IUPACN-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide
SMILESN#Cc1cccc(C(=O)N2C3CCC2CN(c2cc(NC(=O)C4CC4)nc4[nH]ccc24)C3)c1.NC(=O)C1CC1
InChIInChI=1S/C25H24N6O2.C4H7NO/c26-12-15-2-1-3-17(10-15)25(33)31-18-6-7-19(31)14-30(13-18)21-11-22(29-24(32)16-4-5-16)28-23-20(21)8-9-27-23;5-4(6)3-1-2-3/h1-3,8-11,16,18-19H,4-7,13-14H2,(H2,27,28,29,32);3H,1-2H2,(H2,5,6)
InChIKeyLHYIXIHDQIKLCT-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.16
Rot. Bonds5

About N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide

N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide (PubChem CID 159356202) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide
PubChem CID159356202
Molecular FormulaC29H31N7O3
Molecular Weight525.61 g/mol
Exact Mass525.25
IUPAC NameN-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide
SMILESN#Cc1cccc(C(=O)N2C3CCC2CN(c2cc(NC(=O)C4CC4)nc4[nH]ccc24)C3)c1.NC(=O)C1CC1
InChIInChI=1S/C25H24N6O2.C4H7NO/c26-12-15-2-1-3-17(10-15)25(33)31-18-6-7-19(31)14-30(13-18)21-11-22(29-24(32)16-4-5-16)28-23-20(21)8-9-27-23;5-4(6)3-1-2-3/h1-3,8-11,16,18-19H,4-7,13-14H2,(H2,27,28,29,32);3H,1-2H2,(H2,5,6)
InChIKeyLHYIXIHDQIKLCT-UHFFFAOYSA-N
XLogP3.16
TPSA148.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide with MolForge

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Related Compounds

[(3R)-1-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] carbamate
CID 150611057
3-[3-(cyclopropylmethyl)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
CID 131639100
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
3-(3-chloro-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63763140
N-[4-[(3S)-3-[ethylsulfonyl(methyl)amino]pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560810
phenyl-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 66887998
N-[4-[1-(3-acetylbenzoyl)-3-methyl-3,6-dihydro-2H-pyridin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138561483
3-[6-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]benzonitrile
CID 139513327
N-[4-[4-[(4-cyanophenyl)sulfonylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560771
N-[4-[8-(ethylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
CID 138560919
3-(8-azabicyclo[3.2.1]oct-2-ene-8-carbonyl)benzonitrile
CID 90627106
(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231

Frequently Asked Questions

What is the IUPAC name of N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide?
The IUPAC name of 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) is N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide?
The canonical SMILES for N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide is N#Cc1cccc(C(=O)N2C3CCC2CN(c2cc(NC(=O)C4CC4)nc4[nH]ccc24)C3)c1.NC(=O)C1CC1.
What is the InChIKey of N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide?
The InChIKey is LHYIXIHDQIKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2.C4H7NO/c26-12-15-2-1-3-17(10-15)25(33)31-18-6-7-19(31)14-30(13-18)21-11-22(29-24(32)16-4-5-16)28-23-20(21)8-9-27-23;5-4(6)3-1-2-3/h1-3,8-11,16,18-19H,4-7,13-14H2,(H2,27,28,29,32);3H,1-2H2,(H2,5,6).
What are the key properties of N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide?
N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide has a molecular weight of 525.61 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-(3-cyanobenzoyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide;cyclopropanecarboxamide is sourced from PubChem (CID 159356202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).