4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

C28H27F2N7 — CID 10051663

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2
InChIInChI=1S/C28H27F2N7/c29-22-7-6-19(16-23(22)30)8-11-35-12-14-36(15-13-35)28-26-25(21(17-31)24-5-1-2-10-37(24)26)33-27(34-28)20-4-3-9-32-18-20/h3-4,6-7,9,16,18H,1-2,5,8,10-15H2
InChIKeyWCEZPLUBCDVBMG-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.34
Rot. Bonds5

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (PubChem CID 10051663) has the molecular formula C28H27F2N7 and a molecular weight of 499.57 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
PubChem CID10051663
Molecular FormulaC28H27F2N7
Molecular Weight499.57 g/mol
Exact Mass499.23
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile
SMILESN#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2
InChIInChI=1S/C28H27F2N7/c29-22-7-6-19(16-23(22)30)8-11-35-12-14-36(15-13-35)28-26-25(21(17-31)24-5-1-2-10-37(24)26)33-27(34-28)20-4-3-9-32-18-20/h3-4,6-7,9,16,18H,1-2,5,8,10-15H2
InChIKeyWCEZPLUBCDVBMG-UHFFFAOYSA-N
XLogP4.34
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile (CID 10051663) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is N#Cc1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)nc(-c4cccnc4)nc13)CCCC2.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
The InChIKey is WCEZPLUBCDVBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7/c29-22-7-6-19(16-23(22)30)8-11-35-12-14-36(15-13-35)28-26-25(21(17-31)24-5-1-2-10-37(24)26)33-27(34-28)20-4-3-9-32-18-20/h3-4,6-7,9,16,18H,1-2,5,8,10-15H2.
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile has a molecular weight of 499.57 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-2-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carbonitrile is sourced from PubChem (CID 10051663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).