3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C60H62F2N16O8 — CID 121269532

IUPAC3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1.CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1
InChIInChI=1S/2C30H31FN8O4/c2*1-30(2,3)29-37-28(43-38-29)27(42)34-13-17-5-4-16(12-20(17)31)19-8-10-32-26-24(19)35-25(36-26)21-7-6-18(14-33-21)39-11-9-22(40)23(41)15-39/h2*4-8,10,12,14,22-23,40-41H,9,11,13,15H2,1-3H3,(H,34,42)(H,32,35,36)/t2*22-,23-/m00/s1
InChIKeyRGWQKNBKTSDIKE-IQJLXTJOSA-N
MW1173.26 g/mol
LogP6.74
Rot. Bonds12

About 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 121269532) has the molecular formula C60H62F2N16O8 and a molecular weight of 1173.26 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID121269532
Molecular FormulaC60H62F2N16O8
Molecular Weight1173.26 g/mol
Exact Mass1172.49
IUPAC Name3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1.CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1
InChIInChI=1S/2C30H31FN8O4/c2*1-30(2,3)29-37-28(43-38-29)27(42)34-13-17-5-4-16(12-20(17)31)19-8-10-32-26-24(19)35-25(36-26)21-7-6-18(14-33-21)39-11-9-22(40)23(41)15-39/h2*4-8,10,12,14,22-23,40-41H,9,11,13,15H2,1-3H3,(H,34,42)(H,32,35,36)/t2*22-,23-/m00/s1
InChIKeyRGWQKNBKTSDIKE-IQJLXTJOSA-N
XLogP6.74
TPSA332.36 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.26
LogP ≤ 56.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 121269532) is 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1.CC(C)(C)c1noc(C(=O)NCc2ccc(-c3ccnc4nc(-c5ccc(N6CC[C@H](O)[C@@H](O)C6)cn5)[nH]c34)cc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RGWQKNBKTSDIKE-IQJLXTJOSA-N. The full InChI is InChI=1S/2C30H31FN8O4/c2*1-30(2,3)29-37-28(43-38-29)27(42)34-13-17-5-4-16(12-20(17)31)19-8-10-32-26-24(19)35-25(36-26)21-7-6-18(14-33-21)39-11-9-22(40)23(41)15-39/h2*4-8,10,12,14,22-23,40-41H,9,11,13,15H2,1-3H3,(H,34,42)(H,32,35,36)/t2*22-,23-/m00/s1.
What are the key properties of 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 1173.26 g/mol, XLogP of 6.74, 12 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[2-[5-[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 121269532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).