5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C30H28F4N6O4 — CID 118390633

IUPAC5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12
InChIInChI=1S/C30H28F4N6O4/c1-15(2)29(3,13-35)40-25(41)21-10-17(12-37-27(21)43-5)19-11-20-22(26(42)36-4)23(16-6-8-18(31)9-7-16)44-28(20)39-24(19)38-14-30(32,33)34/h6-12,15H,14H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)
InChIKeyBJZSUBWBGPTVFB-UHFFFAOYSA-N
MW612.58 g/mol
LogP5.71
Rot. Bonds9

About 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390633) has the molecular formula C30H28F4N6O4 and a molecular weight of 612.58 g/mol. Its IUPAC name is 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
PubChem CID118390633
Molecular FormulaC30H28F4N6O4
Molecular Weight612.58 g/mol
Exact Mass612.21
IUPAC Name5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12
InChIInChI=1S/C30H28F4N6O4/c1-15(2)29(3,13-35)40-25(41)21-10-17(12-37-27(21)43-5)19-11-20-22(26(42)36-4)23(16-6-8-18(31)9-7-16)44-28(20)39-24(19)38-14-30(32,33)34/h6-12,15H,14H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)
InChIKeyBJZSUBWBGPTVFB-UHFFFAOYSA-N
XLogP5.71
TPSA142.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The IUPAC name of 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390633) is 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12.
What is the InChIKey of 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
The InChIKey is BJZSUBWBGPTVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O4/c1-15(2)29(3,13-35)40-25(41)21-10-17(12-37-27(21)43-5)19-11-20-22(26(42)36-4)23(16-6-8-18(31)9-7-16)44-28(20)39-24(19)38-14-30(32,33)34/h6-12,15H,14H2,1-5H3,(H,36,42)(H,38,39)(H,40,41).
What are the key properties of 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?
5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 612.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-6-methoxy-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).