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

C28H33N5O4 — CID 138561516

IUPACtert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24(34)16-18-4-6-19(7-5-18)22-17-23(31-26(35)20-8-9-20)30-25-21(22)10-11-29-25/h4-7,10-11,17,20H,8-9,12-16H2,1-3H3,(H2,29,30,31,35)
InChIKeyLWHCYSJUQPILDX-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.20
Rot. Bonds5

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

tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate (PubChem CID 138561516) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
PubChem CID138561516
Molecular FormulaC28H33N5O4
Molecular Weight503.60 g/mol
Exact Mass503.25
IUPAC Nametert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1
InChIInChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24(34)16-18-4-6-19(7-5-18)22-17-23(31-26(35)20-8-9-20)30-25-21(22)10-11-29-25/h4-7,10-11,17,20H,8-9,12-16H2,1-3H3,(H2,29,30,31,35)
InChIKeyLWHCYSJUQPILDX-UHFFFAOYSA-N
XLogP4.20
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate (CID 138561516) is tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(-c3cc(NC(=O)C4CC4)nc4[nH]ccc34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
The InChIKey is LWHCYSJUQPILDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24(34)16-18-4-6-19(7-5-18)22-17-23(31-26(35)20-8-9-20)30-25-21(22)10-11-29-25/h4-7,10-11,17,20H,8-9,12-16H2,1-3H3,(H2,29,30,31,35).
What are the key properties of tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[6-(cyclopropanecarbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 138561516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).