N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide

C27H28FN5O — CID 155667147

IUPACN-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2c3ccc(-c4ccccc4F)cc3nn2CCCN(C)C)c1
InChIInChI=1S/C27H28FN5O/c1-4-26(34)29-20-9-7-10-21(18-20)30-27-23-14-13-19(22-11-5-6-12-24(22)28)17-25(23)31-33(27)16-8-15-32(2)3/h4-7,9-14,17-18,30H,1,8,15-16H2,2-3H3,(H,29,34)
InChIKeyRKCYZIRFFZZQGZ-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.66
Rot. Bonds9

About N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 155667147) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide
PubChem CID155667147
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC NameN-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2c3ccc(-c4ccccc4F)cc3nn2CCCN(C)C)c1
InChIInChI=1S/C27H28FN5O/c1-4-26(34)29-20-9-7-10-21(18-20)30-27-23-14-13-19(22-11-5-6-12-24(22)28)17-25(23)31-33(27)16-8-15-32(2)3/h4-7,9-14,17-18,30H,1,8,15-16H2,2-3H3,(H,29,34)
InChIKeyRKCYZIRFFZZQGZ-UHFFFAOYSA-N
XLogP5.66
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide (CID 155667147) is N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2c3ccc(-c4ccccc4F)cc3nn2CCCN(C)C)c1.
What is the InChIKey of N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide?
The InChIKey is RKCYZIRFFZZQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-4-26(34)29-20-9-7-10-21(18-20)30-27-23-14-13-19(22-11-5-6-12-24(22)28)17-25(23)31-33(27)16-8-15-32(2)3/h4-7,9-14,17-18,30H,1,8,15-16H2,2-3H3,(H,29,34).
What are the key properties of N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 457.55 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-(dimethylamino)propyl]-6-(2-fluorophenyl)indazol-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155667147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).