tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H26N4O3 — CID 138561218

IUPACtert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-10-7-13(8-11-25)16-12-17(24-19(26)14-4-5-14)23-18-15(16)6-9-22-18/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,22,23,24,26)
InChIKeyRNWASNXQAJXUHH-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 138561218) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID138561218
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)CC1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-10-7-13(8-11-25)16-12-17(24-19(26)14-4-5-14)23-18-15(16)6-9-22-18/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,22,23,24,26)
InChIKeyRNWASNXQAJXUHH-UHFFFAOYSA-N
XLogP3.94
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 138561218) is tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc(NC(=O)C3CC3)nc3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RNWASNXQAJXUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(27)25-10-7-13(8-11-25)16-12-17(24-19(26)14-4-5-14)23-18-15(16)6-9-22-18/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3,(H2,22,23,24,26).
What are the key properties of tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 138561218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).