N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide

C29H33F4N7O3S — CID 157048415

About N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 157048415) has the molecular formula C29H33F4N7O3S and a molecular weight of 635.69 g/mol. Its IUPAC name is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 157048415
• Molecular Formula: C29H33F4N7O3S
• Molecular Weight: 635.69 g/mol
• Exact Mass: 635.23
• IUPAC Name: N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide
• SMILES: CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccc(CN5CCOCC5)s4)n2)n3CC(F)(F)F)[C@@H](F)C1
• InChI: InChI=1S/C29H33F4N7O3S/c1-38-8-7-22(20(30)16-38)35-21-3-2-4-23-19(21)13-24(40(23)17-29(31,32)33)27-36-26(43-37-27)14-34-28(41)25-6-5-18(44-25)15-39-9-11-42-12-10-39/h2-6,13,20,22,35H,7-12,14-17H2,1H3,(H,34,41)/t20-,22+/m0/s1
• InChIKey: PLRNHKYFCFBEHI-RBBKRZOGSA-N
• XLogP: 4.53
• TPSA: 100.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.69
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide (CID 157048415) is N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide?

The canonical SMILES for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide is CN1CC[C@@H](Nc2cccc3c2cc(-c2noc(CNC(=O)c4ccc(CN5CCOCC5)s4)n2)n3CC(F)(F)F)[C@@H](F)C1.

What is the InChIKey of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide?

The InChIKey is PLRNHKYFCFBEHI-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H33F4N7O3S/c1-38-8-7-22(20(30)16-38)35-21-3-2-4-23-19(21)13-24(40(23)17-29(31,32)33)27-36-26(43-37-27)14-34-28(41)25-6-5-18(44-25)15-39-9-11-42-12-10-39/h2-6,13,20,22,35H,7-12,14-17H2,1H3,(H,34,41)/t20-,22+/m0/s1.

What are the key properties of N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide?

N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 635.69 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-(morpholin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 157048415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).