1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

C26H31N7O — CID 68762114

IUPAC1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(C=Cc4cccnc4)c23)CC1
InChIInChI=1S/C26H31N7O/c34-23(15-20-4-2-10-28-20)32-11-13-33(14-12-32)25-21(19-6-7-19)17-29-26-24(25)22(30-31-26)8-5-18-3-1-9-27-16-18/h1,3,5,8-9,16-17,19-20,28H,2,4,6-7,10-15H2,(H,29,30,31)
InChIKeyHRCOKTPKFYVTLL-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.19
Rot. Bonds6

About 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone

1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (PubChem CID 68762114) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
PubChem CID68762114
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone
SMILESO=C(CC1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(C=Cc4cccnc4)c23)CC1
InChIInChI=1S/C26H31N7O/c34-23(15-20-4-2-10-28-20)32-11-13-33(14-12-32)25-21(19-6-7-19)17-29-26-24(25)22(30-31-26)8-5-18-3-1-9-27-16-18/h1,3,5,8-9,16-17,19-20,28H,2,4,6-7,10-15H2,(H,29,30,31)
InChIKeyHRCOKTPKFYVTLL-UHFFFAOYSA-N
XLogP3.19
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The IUPAC name of 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone (CID 68762114) is 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone.
What is the SMILES notation for 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The canonical SMILES for 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is O=C(CC1CCCN1)N1CCN(c2c(C3CC3)cnc3n[nH]c(C=Cc4cccnc4)c23)CC1.
What is the InChIKey of 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
The InChIKey is HRCOKTPKFYVTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c34-23(15-20-4-2-10-28-20)32-11-13-33(14-12-32)25-21(19-6-7-19)17-29-26-24(25)22(30-31-26)8-5-18-3-1-9-27-16-18/h1,3,5,8-9,16-17,19-20,28H,2,4,6-7,10-15H2,(H,29,30,31).
What are the key properties of 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone?
1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone has a molecular weight of 457.58 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-cyclopropyl-3-(2-pyridin-3-ylethenyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]-2-pyrrolidin-2-ylethanone is sourced from PubChem (CID 68762114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).