6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

C27H26F2N6O2 — CID 137101282

IUPAC6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ccc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(F)cc3F)C2)C(=O)N4)cn1
InChIInChI=1S/C27H26F2N6O2/c1-37-25-7-5-16(12-30-25)26-21-9-18-14-35(27(36)31-23(18)11-24(21)32-33-26)20-3-2-8-34(15-20)13-17-4-6-19(28)10-22(17)29/h4-7,9-12,20H,2-3,8,13-15H2,1H3,(H,31,36)(H,32,33)/t20-/m1/s1
InChIKeyCSCUABDWDDUDSV-HXUWFJFHSA-N
MW504.54 g/mol
LogP4.92
Rot. Bonds5

About 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one

6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (PubChem CID 137101282) has the molecular formula C27H26F2N6O2 and a molecular weight of 504.54 g/mol. Its IUPAC name is 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.

Molecular Properties

Compound Name6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
PubChem CID137101282
Molecular FormulaC27H26F2N6O2
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one
SMILESCOc1ccc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(F)cc3F)C2)C(=O)N4)cn1
InChIInChI=1S/C27H26F2N6O2/c1-37-25-7-5-16(12-30-25)26-21-9-18-14-35(27(36)31-23(18)11-24(21)32-33-26)20-3-2-8-34(15-20)13-17-4-6-19(28)10-22(17)29/h4-7,9-12,20H,2-3,8,13-15H2,1H3,(H,31,36)(H,32,33)/t20-/m1/s1
InChIKeyCSCUABDWDDUDSV-HXUWFJFHSA-N
XLogP4.92
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The IUPAC name of 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one (CID 137101282) is 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one.
What is the SMILES notation for 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The canonical SMILES for 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is COc1ccc(-c2n[nH]c3cc4c(cc23)CN([C@@H]2CCCN(Cc3ccc(F)cc3F)C2)C(=O)N4)cn1.
What is the InChIKey of 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
The InChIKey is CSCUABDWDDUDSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H26F2N6O2/c1-37-25-7-5-16(12-30-25)26-21-9-18-14-35(27(36)31-23(18)11-24(21)32-33-26)20-3-2-8-34(15-20)13-17-4-6-19(28)10-22(17)29/h4-7,9-12,20H,2-3,8,13-15H2,1H3,(H,31,36)(H,32,33)/t20-/m1/s1.
What are the key properties of 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one?
6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one has a molecular weight of 504.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]-3-(6-methoxy-3-pyridinyl)-5,8-dihydro-1H-pyrazolo[4,5-g]quinazolin-7-one is sourced from PubChem (CID 137101282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).