N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide

C30H36F3N7O3 — CID 157047941

About N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide

N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide (PubChem CID 157047941) has the molecular formula C30H36F3N7O3 and a molecular weight of 599.66 g/mol. Its IUPAC name is N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide
• PubChem CID: 157047941
• Molecular Formula: C30H36F3N7O3
• Molecular Weight: 599.66 g/mol
• Exact Mass: 599.28
• IUPAC Name: N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide
• SMILES: COCC1(n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@H]6CCN(C)C[C@H]6C)cccc5n4CC(F)(F)F)no3)c2)CC1
• InChI: InChI=1S/C30H36F3N7O3/c1-19-15-38(2)11-8-22(19)35-23-5-4-6-24-21(23)13-25(40(24)17-30(31,32)33)27-36-26(43-37-27)14-34-28(41)20-7-12-39(16-20)29(9-10-29)18-42-3/h4-7,12-13,16,19,22,35H,8-11,14-15,17-18H2,1-3H3,(H,34,41)/t19-,22+/m1/s1
• InChIKey: BRUCXDDBLKIFGB-KNQAVFIVSA-N
• XLogP: 4.87
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.66
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide?

The IUPAC name of N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide (CID 157047941) is N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide.

What is the SMILES notation for N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide?

The canonical SMILES for N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide is COCC1(n2ccc(C(=O)NCc3nc(-c4cc5c(N[C@H]6CCN(C)C[C@H]6C)cccc5n4CC(F)(F)F)no3)c2)CC1.

What is the InChIKey of N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide?

The InChIKey is BRUCXDDBLKIFGB-KNQAVFIVSA-N. The full InChI is InChI=1S/C30H36F3N7O3/c1-19-15-38(2)11-8-22(19)35-23-5-4-6-24-21(23)13-25(40(24)17-30(31,32)33)27-36-26(43-37-27)14-34-28(41)20-7-12-39(16-20)29(9-10-29)18-42-3/h4-7,12-13,16,19,22,35H,8-11,14-15,17-18H2,1-3H3,(H,34,41)/t19-,22+/m1/s1.

What are the key properties of N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide?

N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide has a molecular weight of 599.66 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3R,4S)-1,3-dimethylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-[1-(methoxymethyl)cyclopropyl]pyrrole-3-carboxamide is sourced from PubChem (CID 157047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).