tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride

C35H55Cl3N8O4 — CID 159057183

IUPACtert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccnc3[nH]ccc23)CC1.Cl.Cl.Cl.O=C(CCc1ccnc2[nH]ccc12)N1CCNCC1.[2H]C.[2H]C
InChIInChI=1S/C19H26N4O3.C14H18N4O.2CH4.3ClH/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)16(24)5-4-14-6-8-20-17-15(14)7-9-21-17;19-13(18-9-7-15-8-10-18)2-1-11-3-5-16-14-12(11)4-6-17-14;;;;;/h6-9H,4-5,10-13H2,1-3H3,(H,20,21);3-6,15H,1-2,7-10H2,(H,16,17);2*1H4;3*1H/i;;2*1D;;;
InChIKeyRKSRCXWWLGAYGN-FGILLYPBSA-N
MW760.25 g/mol
LogP6.04
Rot. Bonds6

About tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride

tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride (PubChem CID 159057183) has the molecular formula C35H55Cl3N8O4 and a molecular weight of 760.25 g/mol. Its IUPAC name is tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride.

Molecular Properties

Compound Nametert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride
PubChem CID159057183
Molecular FormulaC35H55Cl3N8O4
Molecular Weight760.25 g/mol
Exact Mass758.35
IUPAC Nametert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccnc3[nH]ccc23)CC1.Cl.Cl.Cl.O=C(CCc1ccnc2[nH]ccc12)N1CCNCC1.[2H]C.[2H]C
InChIInChI=1S/C19H26N4O3.C14H18N4O.2CH4.3ClH/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)16(24)5-4-14-6-8-20-17-15(14)7-9-21-17;19-13(18-9-7-15-8-10-18)2-1-11-3-5-16-14-12(11)4-6-17-14;;;;;/h6-9H,4-5,10-13H2,1-3H3,(H,20,21);3-6,15H,1-2,7-10H2,(H,16,17);2*1H4;3*1H/i;;2*1D;;;
InChIKeyRKSRCXWWLGAYGN-FGILLYPBSA-N
XLogP6.04
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.25
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride with MolForge

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Related Compounds

1-[2-[[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 90411211
1-[2-[methyl-[6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 90411973
1-[2-[[6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]amino]ethyl]pyrrolidin-2-one
CID 90412038
[4-(4-tert-butylphenyl)piperidin-4-yl]-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 141404269
tert-butyl 4-[[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 166630460
tert-butyl 4-[6-[[5-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166634959
US11524968, Example 656
CID 138561771
4-{4-[3-(4-carbamoyl-phenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-benzoyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 66779642
US11524968, Example 565
CID 138560692
US11524968, Example 454
CID 138561218
US11524968, Example 554
CID 138561516
7-[[5-(4-methylpiperazin-1-yl)-2-pyridyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2,3-dihydropyrrolo [3,4-c]pyridin-1-one
CID 156153164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride?
The IUPAC name of tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride (CID 159057183) is tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride.
What is the SMILES notation for tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride?
The canonical SMILES for tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)CCc2ccnc3[nH]ccc23)CC1.Cl.Cl.Cl.O=C(CCc1ccnc2[nH]ccc12)N1CCNCC1.[2H]C.[2H]C.
What is the InChIKey of tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride?
The InChIKey is RKSRCXWWLGAYGN-FGILLYPBSA-N. The full InChI is InChI=1S/C19H26N4O3.C14H18N4O.2CH4.3ClH/c1-19(2,3)26-18(25)23-12-10-22(11-13-23)16(24)5-4-14-6-8-20-17-15(14)7-9-21-17;19-13(18-9-7-15-8-10-18)2-1-11-3-5-16-14-12(11)4-6-17-14;;;;;/h6-9H,4-5,10-13H2,1-3H3,(H,20,21);3-6,15H,1-2,7-10H2,(H,16,17);2*1H4;3*1H/i;;2*1D;;;.
What are the key properties of tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride?
tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride has a molecular weight of 760.25 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propanoyl]piperazine-1-carboxylate;deuteriomethane;1-piperazin-1-yl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)propan-1-one;trihydrochloride is sourced from PubChem (CID 159057183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).