1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C28H29FN4O4 — CID 130247375

IUPAC1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C28H29FN4O4/c1-4-26(35)32-14-12-20(16-32)33-23-13-15-31(18(2)34)17-22(23)28(30-33)19-8-10-21(11-9-19)37-25-7-5-6-24(36-3)27(25)29/h4-11,20H,1,12-17H2,2-3H3/t20-/m1/s1
InChIKeyGMBJUSAQENNGCY-HXUWFJFHSA-N
MW504.56 g/mol
LogP4.35
Rot. Bonds6

About 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 130247375) has the molecular formula C28H29FN4O4 and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID130247375
Molecular FormulaC28H29FN4O4
Molecular Weight504.56 g/mol
Exact Mass504.22
IUPAC Name1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1
InChIInChI=1S/C28H29FN4O4/c1-4-26(35)32-14-12-20(16-32)33-23-13-15-31(18(2)34)17-22(23)28(30-33)19-8-10-21(11-9-19)37-25-7-5-6-24(36-3)27(25)29/h4-11,20H,1,12-17H2,2-3H3/t20-/m1/s1
InChIKeyGMBJUSAQENNGCY-HXUWFJFHSA-N
XLogP4.35
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 130247375) is 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3c2CCN(C(C)=O)C3)C1.
What is the InChIKey of 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is GMBJUSAQENNGCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H29FN4O4/c1-4-26(35)32-14-12-20(16-32)33-23-13-15-31(18(2)34)17-22(23)28(30-33)19-8-10-21(11-9-19)37-25-7-5-6-24(36-3)27(25)29/h4-11,20H,1,12-17H2,2-3H3/t20-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 504.56 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-acetyl-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130247375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).