2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

C24H23F4N7O3 — CID 59569318

IUPAC2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1
InChIInChI=1S/C24H23F4N7O3/c25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34/h1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36)
InChIKeyLCGVPOPPHWNIAR-UHFFFAOYSA-N
MW533.49 g/mol
LogP3.26
Rot. Bonds8

About 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide

2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (PubChem CID 59569318) has the molecular formula C24H23F4N7O3 and a molecular weight of 533.49 g/mol. Its IUPAC name is 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
PubChem CID59569318
Molecular FormulaC24H23F4N7O3
Molecular Weight533.49 g/mol
Exact Mass533.18
IUPAC Name2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1
InChIInChI=1S/C24H23F4N7O3/c25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34/h1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36)
InChIKeyLCGVPOPPHWNIAR-UHFFFAOYSA-N
XLogP3.26
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.49
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide (CID 59569318) is 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is O=C(Nc1cnccc1N1CCNCC1)c1ccnc(N2Cc3cc(OC(F)F)c(OC(F)F)cc3C2)n1.
What is the InChIKey of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
The InChIKey is LCGVPOPPHWNIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N7O3/c25-22(26)37-19-9-14-12-35(13-15(14)10-20(19)38-23(27)28)24-31-4-1-16(33-24)21(36)32-17-11-30-3-2-18(17)34-7-5-29-6-8-34/h1-4,9-11,22-23,29H,5-8,12-13H2,(H,32,36).
What are the key properties of 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide?
2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide has a molecular weight of 533.49 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,6-bis(difluoromethoxy)-1,3-dihydroisoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 59569318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).