(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C33H34FN5O4 — CID 130247053

IUPAC(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)16-22(17-35)32(40)38-15-7-8-23(20-38)39-31-25(18-36-19-28(31)42-5)30(37-39)21-11-13-24(14-12-21)43-27-10-6-9-26(41-4)29(27)34/h6,9-14,16,18-19,23H,7-8,15,20H2,1-5H3/b22-16+
InChIKeyVHQCLVCGFJTZBB-CJLVFECKSA-N
MW583.66 g/mol
LogP6.71
Rot. Bonds7

About (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 130247053) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
PubChem CID130247053
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
SMILESCOc1cccc(Oc2ccc(-c3nn(C4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F
InChIInChI=1S/C33H34FN5O4/c1-33(2,3)16-22(17-35)32(40)38-15-7-8-23(20-38)39-31-25(18-36-19-28(31)42-5)30(37-39)21-11-13-24(14-12-21)43-27-10-6-9-26(41-4)29(27)34/h6,9-14,16,18-19,23H,7-8,15,20H2,1-5H3/b22-16+
InChIKeyVHQCLVCGFJTZBB-CJLVFECKSA-N
XLogP6.71
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The IUPAC name of (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 130247053) is (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cccc(Oc2ccc(-c3nn(C4CCCN(C(=O)/C(C#N)=C/C(C)(C)C)C4)c4c(OC)cncc34)cc2)c1F.
What is the InChIKey of (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
The InChIKey is VHQCLVCGFJTZBB-CJLVFECKSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-33(2,3)16-22(17-35)32(40)38-15-7-8-23(20-38)39-31-25(18-36-19-28(31)42-5)30(37-39)21-11-13-24(14-12-21)43-27-10-6-9-26(41-4)29(27)34/h6,9-14,16,18-19,23H,7-8,15,20H2,1-5H3/b22-16+.
What are the key properties of (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?
(E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 583.66 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-7-methoxypyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 130247053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).