(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C37H40F2N8O3 — CID 162678079

IUPAC(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3c(N)nccc32)C1)N1CCN(C2COC2)CC1
InChIInChI=1S/C37H40F2N8O3/c1-37(2,46-17-15-44(16-18-46)27-22-49-23-27)19-25(20-40)36(48)45-14-4-5-26(21-45)47-30-12-13-42-35(41)32(30)34(43-47)24-8-10-28(11-9-24)50-31-7-3-6-29(38)33(31)39/h3,6-13,19,26-27H,4-5,14-18,21-23H2,1-2H3,(H2,41,42)/b25-19+/t26-/m1/s1
InChIKeyRMJBBHODGVOQLG-VFPBWNIXSA-N
MW682.78 g/mol
LogP5.16
Rot. Bonds8

About (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 162678079) has the molecular formula C37H40F2N8O3 and a molecular weight of 682.78 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
PubChem CID162678079
Molecular FormulaC37H40F2N8O3
Molecular Weight682.78 g/mol
Exact Mass682.32
IUPAC Name(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3c(N)nccc32)C1)N1CCN(C2COC2)CC1
InChIInChI=1S/C37H40F2N8O3/c1-37(2,46-17-15-44(16-18-46)27-22-49-23-27)19-25(20-40)36(48)45-14-4-5-26(21-45)47-30-12-13-42-35(41)32(30)34(43-47)24-8-10-28(11-9-24)50-31-7-3-6-29(38)33(31)39/h3,6-13,19,26-27H,4-5,14-18,21-23H2,1-2H3,(H2,41,42)/b25-19+/t26-/m1/s1
InChIKeyRMJBBHODGVOQLG-VFPBWNIXSA-N
XLogP5.16
TPSA125.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.78
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 162678079) is (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3)c3c(N)nccc32)C1)N1CCN(C2COC2)CC1.
What is the InChIKey of (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
The InChIKey is RMJBBHODGVOQLG-VFPBWNIXSA-N. The full InChI is InChI=1S/C37H40F2N8O3/c1-37(2,46-17-15-44(16-18-46)27-22-49-23-27)19-25(20-40)36(48)45-14-4-5-26(21-45)47-30-12-13-42-35(41)32(30)34(43-47)24-8-10-28(11-9-24)50-31-7-3-6-29(38)33(31)39/h3,6-13,19,26-27H,4-5,14-18,21-23H2,1-2H3,(H2,41,42)/b25-19+/t26-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?
(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 682.78 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 162678079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).