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

C28H29F2N7O — CID 10029563

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESO=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C28H29F2N7O/c29-21-7-6-19(16-22(21)30)8-11-35-12-14-36(15-13-35)27-26-25(32-18-33-27)24(23-5-1-2-10-37(23)26)28(38)34-20-4-3-9-31-17-20/h3-4,6-7,9,16-18H,1-2,5,8,10-15H2,(H,34,38)
InChIKeyYEHNDLQWKSUNTD-UHFFFAOYSA-N
MW517.58 g/mol
LogP4.06
Rot. Bonds6

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

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (PubChem CID 10029563) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
PubChem CID10029563
Molecular FormulaC28H29F2N7O
Molecular Weight517.58 g/mol
Exact Mass517.24
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide
SMILESO=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2
InChIInChI=1S/C28H29F2N7O/c29-21-7-6-19(16-22(21)30)8-11-35-12-14-36(15-13-35)27-26-25(32-18-33-27)24(23-5-1-2-10-37(23)26)28(38)34-20-4-3-9-31-17-20/h3-4,6-7,9,16-18H,1-2,5,8,10-15H2,(H,34,38)
InChIKeyYEHNDLQWKSUNTD-UHFFFAOYSA-N
XLogP4.06
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide (CID 10029563) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is O=C(Nc1cccnc1)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
The InChIKey is YEHNDLQWKSUNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c29-21-7-6-19(16-22(21)30)8-11-35-12-14-36(15-13-35)27-26-25(32-18-33-27)24(23-5-1-2-10-37(23)26)28(38)34-20-4-3-9-31-17-20/h3-4,6-7,9,16-18H,1-2,5,8,10-15H2,(H,34,38).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 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]-N-pyridin-3-yl-6,7,8,9-tetrahydropyrimido[4,5-b]indolizine-10-carboxamide is sourced from PubChem (CID 10029563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).