(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C19H25F3N6OS — CID 137072598

About (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 137072598) has the molecular formula C19H25F3N6OS and a molecular weight of 442.51 g/mol. Its IUPAC name is (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 137072598
• Molecular Formula: C19H25F3N6OS
• Molecular Weight: 442.51 g/mol
• Exact Mass: 442.18
• IUPAC Name: (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1nnsc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1
• InChI: InChI=1S/C19H25F3N6OS/c1-10(2)13-7-15(19(20,21)22)28-16(23-13)8-14(25-28)12-5-4-6-27(9-12)18(29)17-11(3)24-26-30-17/h8,10,12-13,15,23H,4-7,9H2,1-3H3/t12-,13-,15-/m0/s1
• InChIKey: ZIRRDKRCXDCRQX-YDHLFZDLSA-N
• XLogP: 4.01
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 137072598) is (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1nnsc1C(=O)N1CCC[C@H](c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1.

What is the InChIKey of (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is ZIRRDKRCXDCRQX-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H25F3N6OS/c1-10(2)13-7-15(19(20,21)22)28-16(23-13)8-14(25-28)12-5-4-6-27(9-12)18(29)17-11(3)24-26-30-17/h8,10,12-13,15,23H,4-7,9H2,1-3H3/t12-,13-,15-/m0/s1.

What are the key properties of (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 442.51 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylthiadiazol-5-yl)-[(3S)-3-[(5S,7S)-5-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 137072598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).