[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone

C23H18F3N5O2 — CID 146515636

IUPAC[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone
SMILESCn1nc2c(c1-c1ccc(OC(F)F)c(F)c1)CCN(C(=O)c1ccc3nccnc3c1)C2
InChIInChI=1S/C23H18F3N5O2/c1-30-21(13-3-5-20(16(24)10-13)33-23(25)26)15-6-9-31(12-19(15)29-30)22(32)14-2-4-17-18(11-14)28-8-7-27-17/h2-5,7-8,10-11,23H,6,9,12H2,1H3
InChIKeySWZFSGWVPWDCMN-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.97
Rot. Bonds4

About [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone

[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone (PubChem CID 146515636) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone
PubChem CID146515636
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone
SMILESCn1nc2c(c1-c1ccc(OC(F)F)c(F)c1)CCN(C(=O)c1ccc3nccnc3c1)C2
InChIInChI=1S/C23H18F3N5O2/c1-30-21(13-3-5-20(16(24)10-13)33-23(25)26)15-6-9-31(12-19(15)29-30)22(32)14-2-4-17-18(11-14)28-8-7-27-17/h2-5,7-8,10-11,23H,6,9,12H2,1H3
InChIKeySWZFSGWVPWDCMN-UHFFFAOYSA-N
XLogP3.97
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone (CID 146515636) is [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone is Cn1nc2c(c1-c1ccc(OC(F)F)c(F)c1)CCN(C(=O)c1ccc3nccnc3c1)C2.
What is the InChIKey of [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone?
The InChIKey is SWZFSGWVPWDCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-30-21(13-3-5-20(16(24)10-13)33-23(25)26)15-6-9-31(12-19(15)29-30)22(32)14-2-4-17-18(11-14)28-8-7-27-17/h2-5,7-8,10-11,23H,6,9,12H2,1H3.
What are the key properties of [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone?
[3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone has a molecular weight of 453.42 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethoxy)-3-fluorophenyl]-2-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 146515636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).