[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone

C44H40F6N10O — CID 87356970

IUPAC[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C44H40F6N10O/c45-43(46,47)30-5-3-7-33(17-30)59-40(26-9-10-26)36(38(55-59)28-20-51-24-52-21-28)35-19-32(57-14-1-2-15-57)13-16-58(35)42(61)37-39(29-22-53-25-54-23-29)56-60(41(37)27-11-12-27)34-8-4-6-31(18-34)44(48,49)50/h3-8,17-18,20-27,32,35H,1-2,9-16,19H2
InChIKeyAPUGHMWTBNBLIY-UHFFFAOYSA-N
MW838.86 g/mol
LogP9.21
Rot. Bonds9

About [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone

[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone (PubChem CID 87356970) has the molecular formula C44H40F6N10O and a molecular weight of 838.86 g/mol. Its IUPAC name is [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
PubChem CID87356970
Molecular FormulaC44H40F6N10O
Molecular Weight838.86 g/mol
Exact Mass838.33
IUPAC Name[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone
SMILESO=C(c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1
InChIInChI=1S/C44H40F6N10O/c45-43(46,47)30-5-3-7-33(17-30)59-40(26-9-10-26)36(38(55-59)28-20-51-24-52-21-28)35-19-32(57-14-1-2-15-57)13-16-58(35)42(61)37-39(29-22-53-25-54-23-29)56-60(41(37)27-11-12-27)34-8-4-6-31(18-34)44(48,49)50/h3-8,17-18,20-27,32,35H,1-2,9-16,19H2
InChIKeyAPUGHMWTBNBLIY-UHFFFAOYSA-N
XLogP9.21
TPSA110.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.86
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone (CID 87356970) is [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone is O=C(c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1)N1CCC(N2CCCC2)CC1c1c(-c2cncnc2)nn(-c2cccc(C(F)(F)F)c2)c1C1CC1.
What is the InChIKey of [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
The InChIKey is APUGHMWTBNBLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F6N10O/c45-43(46,47)30-5-3-7-33(17-30)59-40(26-9-10-26)36(38(55-59)28-20-51-24-52-21-28)35-19-32(57-14-1-2-15-57)13-16-58(35)42(61)37-39(29-22-53-25-54-23-29)56-60(41(37)27-11-12-27)34-8-4-6-31(18-34)44(48,49)50/h3-8,17-18,20-27,32,35H,1-2,9-16,19H2.
What are the key properties of [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone?
[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone has a molecular weight of 838.86 g/mol, XLogP of 9.21, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[2-[5-cyclopropyl-3-pyrimidin-5-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-4-pyrrolidin-1-ylpiperidin-1-yl]methanone is sourced from PubChem (CID 87356970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).