N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

C22H16F6N6OS — CID 147900880

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 147900880) has the molecular formula C22H16F6N6OS and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 147900880
• Molecular Formula: C22H16F6N6OS
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.10
• IUPAC Name: N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1nn([C@H](C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1
• InChI: InChI=1S/C22H16F6N6OS/c1-11-17(30-18(35)20-32-31-19(36-20)16-5-3-4-8-29-16)10-34(33-11)12(2)14-7-6-13(21(23,24)25)9-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,30,35)/t12-/m1/s1
• InChIKey: IEFWBKPEAQZWHV-GFCCVEGCSA-N
• XLogP: 6.00
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide (CID 147900880) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is Cc1nn([C@H](C)c2ccc(C(F)(F)F)cc2C(F)(F)F)cc1NC(=O)c1nnc(-c2ccccn2)s1.

What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is IEFWBKPEAQZWHV-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16F6N6OS/c1-11-17(30-18(35)20-32-31-19(36-20)16-5-3-4-8-29-16)10-34(33-11)12(2)14-7-6-13(21(23,24)25)9-15(14)22(26,27)28/h3-10,12H,1-2H3,(H,30,35)/t12-/m1/s1.

What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide?

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 6.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-3-methylpyrazol-4-yl]-5-pyridin-2-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 147900880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).