6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one

C23H24F3N7O — CID 59410478

IUPAC6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)N3)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F3N7O/c1-14-12-32(6-7-33(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-31-21(17)15-2-4-19-16(8-15)9-28-22(34)30-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,29,31)(H2,28,30,34)/t14-/m1/s1
InChIKeyCWFBMBDUIPMVEH-CQSZACIVSA-N
MW471.49 g/mol
LogP3.84
Rot. Bonds4

About 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one

6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one (PubChem CID 59410478) has the molecular formula C23H24F3N7O and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one
PubChem CID59410478
Molecular FormulaC23H24F3N7O
Molecular Weight471.49 g/mol
Exact Mass471.20
IUPAC Name6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)N3)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H24F3N7O/c1-14-12-32(6-7-33(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-31-21(17)15-2-4-19-16(8-15)9-28-22(34)30-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,29,31)(H2,28,30,34)/t14-/m1/s1
InChIKeyCWFBMBDUIPMVEH-CQSZACIVSA-N
XLogP3.84
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one?
The IUPAC name of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one (CID 59410478) is 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one.
What is the SMILES notation for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one?
The canonical SMILES for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one is C[C@@H]1CN(Cc2cn[nH]c2-c2ccc3c(c2)CNC(=O)N3)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one?
The InChIKey is CWFBMBDUIPMVEH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H24F3N7O/c1-14-12-32(6-7-33(14)20-5-3-18(11-27-20)23(24,25)26)13-17-10-29-31-21(17)15-2-4-19-16(8-15)9-28-22(34)30-19/h2-5,8,10-11,14H,6-7,9,12-13H2,1H3,(H,29,31)(H2,28,30,34)/t14-/m1/s1.
What are the key properties of 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one?
6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one has a molecular weight of 471.49 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-3,4-dihydro-1H-quinazolin-2-one is sourced from PubChem (CID 59410478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).