1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide

C25H22FN5O3 — CID 118726121

IUPAC1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)ccc1F
InChIInChI=1S/C25H22FN5O3/c1-34-20-13-16(9-10-18(20)26)29-24(33)25(11-12-25)23(32)28-15-7-5-14(6-8-15)17-3-2-4-19-21(17)22(27)31-30-19/h2-10,13H,11-12H2,1H3,(H,28,32)(H,29,33)(H3,27,30,31)
InChIKeyCDLHTTURMQSOTM-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.32
Rot. Bonds6

About 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 118726121) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID118726121
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)ccc1F
InChIInChI=1S/C25H22FN5O3/c1-34-20-13-16(9-10-18(20)26)29-24(33)25(11-12-25)23(32)28-15-7-5-14(6-8-15)17-3-2-4-19-21(17)22(27)31-30-19/h2-10,13H,11-12H2,1H3,(H,28,32)(H,29,33)(H3,27,30,31)
InChIKeyCDLHTTURMQSOTM-UHFFFAOYSA-N
XLogP4.32
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide (CID 118726121) is 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide is COc1cc(NC(=O)C2(C(=O)Nc3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)ccc1F.
What is the InChIKey of 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CDLHTTURMQSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-34-20-13-16(9-10-18(20)26)29-24(33)25(11-12-25)23(32)28-15-7-5-14(6-8-15)17-3-2-4-19-21(17)22(27)31-30-19/h2-10,13H,11-12H2,1H3,(H,28,32)(H,29,33)(H3,27,30,31).
What are the key properties of 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-N'-(4-fluoro-3-methoxyphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 118726121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).