(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one

C20H19F4N5O — CID 73336210

IUPAC(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H19F4N5O/c1-12(28-11-18(20(22,23)24)26-13(28)2)19(30)27-9-3-4-16-17(27)10-25-29(16)15-7-5-14(21)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyOQPDTCYBWUQSLB-LBPRGKRZSA-N
MW421.40 g/mol
LogP4.08
Rot. Bonds3

About (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one

(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one (PubChem CID 73336210) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one
PubChem CID73336210
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one
SMILESCc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1
InChIInChI=1S/C20H19F4N5O/c1-12(28-11-18(20(22,23)24)26-13(28)2)19(30)27-9-3-4-16-17(27)10-25-29(16)15-7-5-14(21)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyOQPDTCYBWUQSLB-LBPRGKRZSA-N
XLogP4.08
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one (CID 73336210) is (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one is Cc1nc(C(F)(F)F)cn1[C@@H](C)C(=O)N1CCCc2c1cnn2-c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one?
The InChIKey is OQPDTCYBWUQSLB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19F4N5O/c1-12(28-11-18(20(22,23)24)26-13(28)2)19(30)27-9-3-4-16-17(27)10-25-29(16)15-7-5-14(21)6-8-15/h5-8,10-12H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one?
(2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one has a molecular weight of 421.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4-fluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-4-yl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]propan-1-one is sourced from PubChem (CID 73336210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).