[(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol

C24H27BrClF3N4O3 — CID 122636187

About [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol

[(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol (PubChem CID 122636187) has the molecular formula C24H27BrClF3N4O3 and a molecular weight of 591.86 g/mol. Its IUPAC name is [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol.

Molecular Properties

• Compound Name: [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol
• PubChem CID: 122636187
• Molecular Formula: C24H27BrClF3N4O3
• Molecular Weight: 591.86 g/mol
• Exact Mass: 590.09
• IUPAC Name: [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol
• SMILES: COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CO)c(Br)c3)[C@H](C)C2)c(Cl)cn1
• InChI: InChI=1S/C24H27BrClF3N4O3/c1-13-11-32(19-9-22(35-3)30-10-17(19)26)7-6-21(13)36-15-4-5-18(16(25)8-15)33-20(12-34)14(2)23(31-33)24(27,28)29/h4-5,8-10,13-14,20-21,34H,6-7,11-12H2,1-3H3/t13-,14+,20?,21-/m1/s1
• InChIKey: KZSXFCJAEUAPQJ-REAHPQQBSA-N
• XLogP: 5.54
• TPSA: 70.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol?

The IUPAC name of [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol (CID 122636187) is [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol.

What is the SMILES notation for [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol?

The canonical SMILES for [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol is COc1cc(N2CC[C@@H](Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)C4CO)c(Br)c3)[C@H](C)C2)c(Cl)cn1.

What is the InChIKey of [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol?

The InChIKey is KZSXFCJAEUAPQJ-REAHPQQBSA-N. The full InChI is InChI=1S/C24H27BrClF3N4O3/c1-13-11-32(19-9-22(35-3)30-10-17(19)26)7-6-21(13)36-15-4-5-18(16(25)8-15)33-20(12-34)14(2)23(31-33)24(27,28)29/h4-5,8-10,13-14,20-21,34H,6-7,11-12H2,1-3H3/t13-,14+,20?,21-/m1/s1.

What are the key properties of [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol?

[(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol has a molecular weight of 591.86 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-2-[2-bromo-4-[(3R,4R)-1-(5-chloro-2-methoxy-4-pyridinyl)-3-methylpiperidin-4-yl]oxyphenyl]-4-methyl-5-(trifluoromethyl)-3,4-dihydropyrazol-3-yl]methanol is sourced from PubChem (CID 122636187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).