N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

C30H25BrCl2F2N4O2 — CID 59785906

IUPACN-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CC3(CCC(F)(F)CC3)Oc3nc(-c4ccc(Br)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIInChI=1S/C30H25BrCl2F2N4O2/c1-16-12-24(39-38-16)27(40)36-25-15-29(8-10-30(34,35)11-9-29)41-28-22(25)14-21(17-2-5-19(32)6-3-17)26(37-28)20-7-4-18(31)13-23(20)33/h2-7,12-14,25H,8-11,15H2,1H3,(H,36,40)(H,38,39)/t25-/m1/s1
InChIKeyREGZLULPIIMWML-RUZDIDTESA-N
MW662.36 g/mol
LogP8.72
Rot. Bonds4

About N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide

N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 59785906) has the molecular formula C30H25BrCl2F2N4O2 and a molecular weight of 662.36 g/mol. Its IUPAC name is N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID59785906
Molecular FormulaC30H25BrCl2F2N4O2
Molecular Weight662.36 g/mol
Exact Mass660.05
IUPAC NameN-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@@H]2CC3(CCC(F)(F)CC3)Oc3nc(-c4ccc(Br)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1
InChIInChI=1S/C30H25BrCl2F2N4O2/c1-16-12-24(39-38-16)27(40)36-25-15-29(8-10-30(34,35)11-9-29)41-28-22(25)14-21(17-2-5-19(32)6-3-17)26(37-28)20-7-4-18(31)13-23(20)33/h2-7,12-14,25H,8-11,15H2,1H3,(H,36,40)(H,38,39)/t25-/m1/s1
InChIKeyREGZLULPIIMWML-RUZDIDTESA-N
XLogP8.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.36
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide (CID 59785906) is N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N[C@@H]2CC3(CCC(F)(F)CC3)Oc3nc(-c4ccc(Br)cc4Cl)c(-c4ccc(Cl)cc4)cc32)n[nH]1.
What is the InChIKey of N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is REGZLULPIIMWML-RUZDIDTESA-N. The full InChI is InChI=1S/C30H25BrCl2F2N4O2/c1-16-12-24(39-38-16)27(40)36-25-15-29(8-10-30(34,35)11-9-29)41-28-22(25)14-21(17-2-5-19(32)6-3-17)26(37-28)20-7-4-18(31)13-23(20)33/h2-7,12-14,25H,8-11,15H2,1H3,(H,36,40)(H,38,39)/t25-/m1/s1.
What are the key properties of N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 662.36 g/mol, XLogP of 8.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-7-(4-bromo-2-chlorophenyl)-6-(4-chlorophenyl)-4',4'-difluorospiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclohexane]-4-yl]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 59785906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).