1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

C31H32ClF6N9O — CID 72338957

IUPAC1-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCCC1CC(CN1C2=NC(=NC=C2Cl)N3CCC(CC3)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=C(C=N5)N6C=CN=C6
InChIInChI=1S/C31H32ClF6N9O/c1-2-22-12-23(17-46(22)27-26(32)15-42-29(43-27)44-6-3-25(48)4-7-44)47(28-40-13-24(14-41-28)45-8-5-39-18-45)16-19-9-20(30(33,34)35)11-21(10-19)31(36,37)38/h5,8-11,13-15,18,22-23,25,48H,2-4,6-7,12,16-17H2,1H3
InChIKeyMHISIRPLCOIWBT-UHFFFAOYSA-N
MW696.10 g/mol
LogP6.20
Rot. Bonds8

About 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol

1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (PubChem CID 72338957) has the molecular formula C31H32ClF6N9O and a molecular weight of 696.10 g/mol. Its IUPAC name is 1-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
PubChem CID72338957
Molecular FormulaC31H32ClF6N9O
Molecular Weight696.10 g/mol
Exact Mass695.23
IUPAC Name1-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol
SMILESCCC1CC(CN1C2=NC(=NC=C2Cl)N3CCC(CC3)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=C(C=N5)N6C=CN=C6
InChIInChI=1S/C31H32ClF6N9O/c1-2-22-12-23(17-46(22)27-26(32)15-42-29(43-27)44-6-3-25(48)4-7-44)47(28-40-13-24(14-41-28)45-8-5-39-18-45)16-19-9-20(30(33,34)35)11-21(10-19)31(36,37)38/h5,8-11,13-15,18,22-23,25,48H,2-4,6-7,12,16-17H2,1H3
InChIKeyMHISIRPLCOIWBT-UHFFFAOYSA-N
XLogP6.20
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms48
Complexity1010

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.10
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol (CID 72338957) is 1-[4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is CCC1CC(CN1C2=NC(=NC=C2Cl)N3CCC(CC3)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=C(C=N5)N6C=CN=C6.
What is the InChIKey of 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
The InChIKey is MHISIRPLCOIWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF6N9O/c1-2-22-12-23(17-46(22)27-26(32)15-42-29(43-27)44-6-3-25(48)4-7-44)47(28-40-13-24(14-41-28)45-8-5-39-18-45)16-19-9-20(30(33,34)35)11-21(10-19)31(36,37)38/h5,8-11,13-15,18,22-23,25,48H,2-4,6-7,12,16-17H2,1H3.
What are the key properties of 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol?
1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol has a molecular weight of 696.10 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[3,5-Bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 72338957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).