4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide

C28H25F2N7O — CID 11156535

IUPAC4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide
SMILESO=C(Nc1ccncc1)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38)
InChIKeyJOKDPLKHPFFBGV-UHFFFAOYSA-N
MW513.55 g/mol
LogP4.40
Rot. Bonds6

About 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide

4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide (PubChem CID 11156535) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide
PubChem CID11156535
Molecular FormulaC28H25F2N7O
Molecular Weight513.55 g/mol
Exact Mass513.21
IUPAC Name4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide
SMILESO=C(Nc1ccncc1)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12
InChIInChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38)
InChIKeyJOKDPLKHPFFBGV-UHFFFAOYSA-N
XLogP4.40
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide?
The IUPAC name of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide (CID 11156535) is 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide.
What is the SMILES notation for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide?
The canonical SMILES for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide is O=C(Nc1ccncc1)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12.
What is the InChIKey of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide?
The InChIKey is JOKDPLKHPFFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O/c29-21-5-4-18(16-22(21)30)8-11-36-12-14-37(15-13-36)27-26-25(32-17-33-27)24-20(2-1-3-23(24)35-26)28(38)34-19-6-9-31-10-7-19/h1-7,9-10,16-17,35H,8,11-15H2,(H,31,34,38).
What are the key properties of 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide?
4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide has a molecular weight of 513.55 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3,4-difluorophenyl)ethyl]piperazin-1-yl]-N-pyridin-4-yl-5H-pyrimido[5,4-b]indole-9-carboxamide is sourced from PubChem (CID 11156535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).