[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C24H21F2N5O2 — CID 146457201

IUPAC[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cncc(OC(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C24H21F2N5O2/c1-14-21-19(22(30(2)29-21)17-11-18(13-27-12-17)33-24(25)26)7-9-31(14)23(32)16-5-6-20-15(10-16)4-3-8-28-20/h3-6,8,10-14,24H,7,9H2,1-2H3/t14-/m0/s1
InChIKeyPBUSXAPMQSGRMM-AWEZNQCLSA-N
MW449.46 g/mol
LogP4.39
Rot. Bonds4

About [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 146457201) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID146457201
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3cncc(OC(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C24H21F2N5O2/c1-14-21-19(22(30(2)29-21)17-11-18(13-27-12-17)33-24(25)26)7-9-31(14)23(32)16-5-6-20-15(10-16)4-3-8-28-20/h3-6,8,10-14,24H,7,9H2,1-2H3/t14-/m0/s1
InChIKeyPBUSXAPMQSGRMM-AWEZNQCLSA-N
XLogP4.39
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 146457201) is [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3cncc(OC(F)F)c3)c2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is PBUSXAPMQSGRMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c1-14-21-19(22(30(2)29-21)17-11-18(13-27-12-17)33-24(25)26)7-9-31(14)23(32)16-5-6-20-15(10-16)4-3-8-28-20/h3-6,8,10-14,24H,7,9H2,1-2H3/t14-/m0/s1.
What are the key properties of [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 449.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-[5-(difluoromethoxy)-3-pyridinyl]-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146457201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).