(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide

C38H40F4N4O3 — CID 167669743

IUPAC(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
SMILESCN(C)C(=O)/C=C/CCC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C38H40F4N4O3/c1-45(2)33(47)12-6-8-18-37(19-20-37)25-49-32-17-15-28(24-43-32)35(30(23-38(40,41)42)26-10-4-3-5-11-26)27-14-16-31-29(22-27)36(39)44-46(31)34-13-7-9-21-48-34/h3-6,10-12,14-17,22,24,34H,7-9,13,18-21,23,25H2,1-2H3/b12-6+,35-30-
InChIKeyTXRWAKXOYHGSGL-YHQAMBSVSA-N
MW676.76 g/mol
LogP8.76
Rot. Bonds12

About (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide

(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide (PubChem CID 167669743) has the molecular formula C38H40F4N4O3 and a molecular weight of 676.76 g/mol. Its IUPAC name is (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
PubChem CID167669743
Molecular FormulaC38H40F4N4O3
Molecular Weight676.76 g/mol
Exact Mass676.30
IUPAC Name(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide
SMILESCN(C)C(=O)/C=C/CCC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1
InChIInChI=1S/C38H40F4N4O3/c1-45(2)33(47)12-6-8-18-37(19-20-37)25-49-32-17-15-28(24-43-32)35(30(23-38(40,41)42)26-10-4-3-5-11-26)27-14-16-31-29(22-27)36(39)44-46(31)34-13-7-9-21-48-34/h3-6,10-12,14-17,22,24,34H,7-9,13,18-21,23,25H2,1-2H3/b12-6+,35-30-
InChIKeyTXRWAKXOYHGSGL-YHQAMBSVSA-N
XLogP8.76
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.76
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide (CID 167669743) is (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide is CN(C)C(=O)/C=C/CCC1(COc2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)CC1.
What is the InChIKey of (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide?
The InChIKey is TXRWAKXOYHGSGL-YHQAMBSVSA-N. The full InChI is InChI=1S/C38H40F4N4O3/c1-45(2)33(47)12-6-8-18-37(19-20-37)25-49-32-17-15-28(24-43-32)35(30(23-38(40,41)42)26-10-4-3-5-11-26)27-14-16-31-29(22-27)36(39)44-46(31)34-13-7-9-21-48-34/h3-6,10-12,14-17,22,24,34H,7-9,13,18-21,23,25H2,1-2H3/b12-6+,35-30-.
What are the key properties of (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide?
(E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide has a molecular weight of 676.76 g/mol, XLogP of 8.76, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-5-[1-[[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]oxymethyl]cyclopropyl]pent-2-enamide is sourced from PubChem (CID 167669743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).