[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C48H46F10N12O2 — CID 130341797

IUPAC[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccc2C[C@@H]2CC(F)(F)CN(C(=O)c3nn(C)cc3-c3ccccc3C)C2CNc2ncc(C(F)(F)F)cn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C48H46F10N12O2/c1-26-8-5-6-10-33(26)35-23-68(4)67-40(35)42(72)70-25-46(51,52)16-30(37(70)22-65-44-62-19-32(20-63-44)48(56,57)58)14-29-9-7-13-59-38(29)34-12-11-28(3)66-39(34)41(71)69-24-45(49,50)15-27(2)36(69)21-64-43-60-17-31(18-61-43)47(53,54)55/h5-13,17-20,23,27,30,36-37H,14-16,21-22,24-25H2,1-4H3,(H,60,61,64)(H,62,63,65)/t27-,30-,36?,37?/m1/s1
InChIKeyMIKSBFXCFFLWPQ-SSAZMGMFSA-N
MW1012.96 g/mol
LogP9.20
Rot. Bonds12

About [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 130341797) has the molecular formula C48H46F10N12O2 and a molecular weight of 1012.96 g/mol. Its IUPAC name is [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID130341797
Molecular FormulaC48H46F10N12O2
Molecular Weight1012.96 g/mol
Exact Mass1012.37
IUPAC Name[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2ncccc2C[C@@H]2CC(F)(F)CN(C(=O)c3nn(C)cc3-c3ccccc3C)C2CNc2ncc(C(F)(F)F)cn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1
InChIInChI=1S/C48H46F10N12O2/c1-26-8-5-6-10-33(26)35-23-68(4)67-40(35)42(72)70-25-46(51,52)16-30(37(70)22-65-44-62-19-32(20-63-44)48(56,57)58)14-29-9-7-13-59-38(29)34-12-11-28(3)66-39(34)41(71)69-24-45(49,50)15-27(2)36(69)21-64-43-60-17-31(18-61-43)47(53,54)55/h5-13,17-20,23,27,30,36-37H,14-16,21-22,24-25H2,1-4H3,(H,60,61,64)(H,62,63,65)/t27-,30-,36?,37?/m1/s1
InChIKeyMIKSBFXCFFLWPQ-SSAZMGMFSA-N
XLogP9.20
TPSA159.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.96
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 130341797) is [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is Cc1ccc(-c2ncccc2C[C@@H]2CC(F)(F)CN(C(=O)c3nn(C)cc3-c3ccccc3C)C2CNc2ncc(C(F)(F)F)cn2)c(C(=O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(C(F)(F)F)cn2)n1.
What is the InChIKey of [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is MIKSBFXCFFLWPQ-SSAZMGMFSA-N. The full InChI is InChI=1S/C48H46F10N12O2/c1-26-8-5-6-10-33(26)35-23-68(4)67-40(35)42(72)70-25-46(51,52)16-30(37(70)22-65-44-62-19-32(20-63-44)48(56,57)58)14-29-9-7-13-59-38(29)34-12-11-28(3)66-39(34)41(71)69-24-45(49,50)15-27(2)36(69)21-64-43-60-17-31(18-61-43)47(53,54)55/h5-13,17-20,23,27,30,36-37H,14-16,21-22,24-25H2,1-4H3,(H,60,61,64)(H,62,63,65)/t27-,30-,36?,37?/m1/s1.
What are the key properties of [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 1012.96 g/mol, XLogP of 9.20, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(3R)-5,5-difluoro-1-[1-methyl-4-(2-methylphenyl)pyrazole-3-carbonyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-3-yl]methyl]-2-pyridinyl]-6-methyl-2-pyridinyl]-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 130341797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).