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RLCPVMGWZZVSBF-UHFFFAOYSA-N

C28H29FN8O3 — CID 121249831

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-tert-butyl-N-[[2-fluoro-4-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOCC6)c5)[nH]c34)cc2F)n1
InChIInChI=1S/C28H29FN8O3/c1-28(2,3)27-35-26(40-36-27)25(38)31-13-17-5-4-16(12-21(17)29)20-6-9-30-24-22(20)33-23(34-24)18-14-32-37(15-18)19-7-10-39-11-8-19/h4-6,9,12,14-15,19H,7-8,10-11,13H2,1-3H3,(H,31,38)(H,30,33,34)
InChIKeyRLCPVMGWZZVSBF-UHFFFAOYSA-N
MW544.59 g/mol
LogP4.59
Rot. Bonds6

About RLCPVMGWZZVSBF-UHFFFAOYSA-N

RLCPVMGWZZVSBF-UHFFFAOYSA-N (PubChem CID 121249831) has the molecular formula C28H29FN8O3 and a molecular weight of 544.59 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameRLCPVMGWZZVSBF-UHFFFAOYSA-N
PubChem CID121249831
Molecular FormulaC28H29FN8O3
Molecular Weight544.59 g/mol
Exact Mass544.23
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOCC6)c5)[nH]c34)cc2F)n1
InChIInChI=1S/C28H29FN8O3/c1-28(2,3)27-35-26(40-36-27)25(38)31-13-17-5-4-16(12-21(17)29)20-6-9-30-24-22(20)33-23(34-24)18-14-32-37(15-18)19-7-10-39-11-8-19/h4-6,9,12,14-15,19H,7-8,10-11,13H2,1-3H3,(H,31,38)(H,30,33,34)
InChIKeyRLCPVMGWZZVSBF-UHFFFAOYSA-N
XLogP4.59
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.59
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of RLCPVMGWZZVSBF-UHFFFAOYSA-N?
The IUPAC name of RLCPVMGWZZVSBF-UHFFFAOYSA-N (CID 121249831) is 3-tert-butyl-N-[[2-fluoro-4-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for RLCPVMGWZZVSBF-UHFFFAOYSA-N?
The canonical SMILES for RLCPVMGWZZVSBF-UHFFFAOYSA-N is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5cnn(C6CCOCC6)c5)[nH]c34)cc2F)n1.
What is the InChIKey of RLCPVMGWZZVSBF-UHFFFAOYSA-N?
The InChIKey is RLCPVMGWZZVSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O3/c1-28(2,3)27-35-26(40-36-27)25(38)31-13-17-5-4-16(12-21(17)29)20-6-9-30-24-22(20)33-23(34-24)18-14-32-37(15-18)19-7-10-39-11-8-19/h4-6,9,12,14-15,19H,7-8,10-11,13H2,1-3H3,(H,31,38)(H,30,33,34).
What are the key properties of RLCPVMGWZZVSBF-UHFFFAOYSA-N?
RLCPVMGWZZVSBF-UHFFFAOYSA-N has a molecular weight of 544.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for RLCPVMGWZZVSBF-UHFFFAOYSA-N is sourced from PubChem (CID 121249831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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