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HBCIKPBNNSYLFF-UHFFFAOYSA-N

C30H31FN8O3 — CID 121249710

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

IUPAC3-tert-butyl-N-[[2-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1
InChIInChI=1S/C30H31FN8O3/c1-30(2,3)29-37-28(42-38-29)27(40)34-16-20-6-5-19(14-22(20)31)21-8-9-32-26-24(21)35-25(36-26)23-7-4-18(15-33-23)17-39-10-12-41-13-11-39/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,34,40)(H,32,35,36)
InChIKeyHBCIKPBNNSYLFF-UHFFFAOYSA-N
MW570.63 g/mol
LogP4.27
Rot. Bonds7

About HBCIKPBNNSYLFF-UHFFFAOYSA-N

HBCIKPBNNSYLFF-UHFFFAOYSA-N (PubChem CID 121249710) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameHBCIKPBNNSYLFF-UHFFFAOYSA-N
PubChem CID121249710
Molecular FormulaC30H31FN8O3
Molecular Weight570.63 g/mol
Exact Mass570.25
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1
InChIInChI=1S/C30H31FN8O3/c1-30(2,3)29-37-28(42-38-29)27(40)34-16-20-6-5-19(14-22(20)31)21-8-9-32-26-24(21)35-25(36-26)23-7-4-18(15-33-23)17-39-10-12-41-13-11-39/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,34,40)(H,32,35,36)
InChIKeyHBCIKPBNNSYLFF-UHFFFAOYSA-N
XLogP4.27
TPSA134.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of HBCIKPBNNSYLFF-UHFFFAOYSA-N?
The IUPAC name of HBCIKPBNNSYLFF-UHFFFAOYSA-N (CID 121249710) is 3-tert-butyl-N-[[2-fluoro-4-[2-[5-(morpholin-4-ylmethyl)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for HBCIKPBNNSYLFF-UHFFFAOYSA-N?
The canonical SMILES for HBCIKPBNNSYLFF-UHFFFAOYSA-N is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(CN6CCOCC6)cn5)[nH]c34)cc2F)n1.
What is the InChIKey of HBCIKPBNNSYLFF-UHFFFAOYSA-N?
The InChIKey is HBCIKPBNNSYLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-30(2,3)29-37-28(42-38-29)27(40)34-16-20-6-5-19(14-22(20)31)21-8-9-32-26-24(21)35-25(36-26)23-7-4-18(15-33-23)17-39-10-12-41-13-11-39/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,34,40)(H,32,35,36).
What are the key properties of HBCIKPBNNSYLFF-UHFFFAOYSA-N?
HBCIKPBNNSYLFF-UHFFFAOYSA-N has a molecular weight of 570.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for HBCIKPBNNSYLFF-UHFFFAOYSA-N is sourced from PubChem (CID 121249710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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