methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride

C34H35ClF6N12O2 — CID 175151190

IUPACmethyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c1.Cl
InChIInChI=1S/C34H34F6N12O2.ClH/c1-54-30(53)19-2-3-24(28-26(33(35,36)37)15-43-31(49-28)47-20-13-45-51(17-20)22-4-8-41-9-5-22)25(12-19)29-27(34(38,39)40)16-44-32(50-29)48-21-14-46-52(18-21)23-6-10-42-11-7-23;/h2-3,12-18,22-23,41-42H,4-11H2,1H3,(H,43,47,49)(H,44,48,50);1H
InChIKeyAPYLQPPHUAKNSD-UHFFFAOYSA-N
MW793.18 g/mol
LogP6.58
Rot. Bonds9

About methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride

methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride (PubChem CID 175151190) has the molecular formula C34H35ClF6N12O2 and a molecular weight of 793.18 g/mol. Its IUPAC name is methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
PubChem CID175151190
Molecular FormulaC34H35ClF6N12O2
Molecular Weight793.18 g/mol
Exact Mass792.26
IUPAC Namemethyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c1.Cl
InChIInChI=1S/C34H34F6N12O2.ClH/c1-54-30(53)19-2-3-24(28-26(33(35,36)37)15-43-31(49-28)47-20-13-45-51(17-20)22-4-8-41-9-5-22)25(12-19)29-27(34(38,39)40)16-44-32(50-29)48-21-14-46-52(18-21)23-6-10-42-11-7-23;/h2-3,12-18,22-23,41-42H,4-11H2,1H3,(H,43,47,49)(H,44,48,50);1H
InChIKeyAPYLQPPHUAKNSD-UHFFFAOYSA-N
XLogP6.58
TPSA161.62 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.18
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The IUPAC name of methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride (CID 175151190) is methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c(-c2nc(Nc3cnn(C4CCNCC4)c3)ncc2C(F)(F)F)c1.Cl.
What is the InChIKey of methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
The InChIKey is APYLQPPHUAKNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6N12O2.ClH/c1-54-30(53)19-2-3-24(28-26(33(35,36)37)15-43-31(49-28)47-20-13-45-51(17-20)22-4-8-41-9-5-22)25(12-19)29-27(34(38,39)40)16-44-32(50-29)48-21-14-46-52(18-21)23-6-10-42-11-7-23;/h2-3,12-18,22-23,41-42H,4-11H2,1H3,(H,43,47,49)(H,44,48,50);1H.
What are the key properties of methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride?
methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride has a molecular weight of 793.18 g/mol, XLogP of 6.58, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis[2-[(1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]benzoate;hydrochloride is sourced from PubChem (CID 175151190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).