1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

C28H35F3N8O2 — CID 175459666

IUPAC1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
SMILESC[C@H]1CN(C)CC[C@H]1Nc1cccc2c1cc(-c1noc(CNC(=O)c3cnn(C(C)(C)C)c3)n1)n2C(F)C(F)F
InChIInChI=1S/C28H35F3N8O2/c1-16-14-37(5)10-9-19(16)34-20-7-6-8-21-18(20)11-22(39(21)25(31)24(29)30)26-35-23(41-36-26)13-32-27(40)17-12-33-38(15-17)28(2,3)4/h6-8,11-12,15-16,19,24-25,34H,9-10,13-14H2,1-5H3,(H,32,40)/t16-,19+,25?/m0/s1
InChIKeyLHDZYQKDUVUTML-WFBICUIVSA-N
MW572.64 g/mol
LogP5.06
Rot. Bonds8

About 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (PubChem CID 175459666) has the molecular formula C28H35F3N8O2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
PubChem CID175459666
Molecular FormulaC28H35F3N8O2
Molecular Weight572.64 g/mol
Exact Mass572.28
IUPAC Name1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide
SMILESC[C@H]1CN(C)CC[C@H]1Nc1cccc2c1cc(-c1noc(CNC(=O)c3cnn(C(C)(C)C)c3)n1)n2C(F)C(F)F
InChIInChI=1S/C28H35F3N8O2/c1-16-14-37(5)10-9-19(16)34-20-7-6-8-21-18(20)11-22(39(21)25(31)24(29)30)26-35-23(41-36-26)13-32-27(40)17-12-33-38(15-17)28(2,3)4/h6-8,11-12,15-16,19,24-25,34H,9-10,13-14H2,1-5H3,(H,32,40)/t16-,19+,25?/m0/s1
InChIKeyLHDZYQKDUVUTML-WFBICUIVSA-N
XLogP5.06
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide (CID 175459666) is 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is C[C@H]1CN(C)CC[C@H]1Nc1cccc2c1cc(-c1noc(CNC(=O)c3cnn(C(C)(C)C)c3)n1)n2C(F)C(F)F.
What is the InChIKey of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is LHDZYQKDUVUTML-WFBICUIVSA-N. The full InChI is InChI=1S/C28H35F3N8O2/c1-16-14-37(5)10-9-19(16)34-20-7-6-8-21-18(20)11-22(39(21)25(31)24(29)30)26-35-23(41-36-26)13-32-27(40)17-12-33-38(15-17)28(2,3)4/h6-8,11-12,15-16,19,24-25,34H,9-10,13-14H2,1-5H3,(H,32,40)/t16-,19+,25?/m0/s1.
What are the key properties of 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 572.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[3-[4-[[(3S,4R)-1,3-dimethylpiperidin-4-yl]amino]-1-(1,2,2-trifluoroethyl)indol-2-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 175459666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).