2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide

C27H28F3N5O5 — CID 172605947

IUPAC2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(OCCCO)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H28F3N5O5/c1-34-13-16(12-31-34)14-7-19-23(21(8-14)39-6-4-5-36)25(35(2)33-19)15-9-20(38-3)24(22(10-15)40-27(29)30)26(37)32-18-11-17(18)28/h7-10,12-13,17-18,27,36H,4-6,11H2,1-3H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyBDKQWLJCFAADCM-ZWKOTPCHSA-N
MW559.55 g/mol
LogP3.85
Rot. Bonds11

About 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide

2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide (PubChem CID 172605947) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide.

Molecular Properties

Compound Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide
PubChem CID172605947
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Name2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(OCCCO)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F
InChIInChI=1S/C27H28F3N5O5/c1-34-13-16(12-31-34)14-7-19-23(21(8-14)39-6-4-5-36)25(35(2)33-19)15-9-20(38-3)24(22(10-15)40-27(29)30)26(37)32-18-11-17(18)28/h7-10,12-13,17-18,27,36H,4-6,11H2,1-3H3,(H,32,37)/t17-,18+/m0/s1
InChIKeyBDKQWLJCFAADCM-ZWKOTPCHSA-N
XLogP3.85
TPSA112.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide 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 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide?
The IUPAC name of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide (CID 172605947) is 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide.
What is the SMILES notation for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide?
The canonical SMILES for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide is COc1cc(-c2c3c(OCCCO)cc(-c4cnn(C)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1C[C@@H]1F.
What is the InChIKey of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide?
The InChIKey is BDKQWLJCFAADCM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-34-13-16(12-31-34)14-7-19-23(21(8-14)39-6-4-5-36)25(35(2)33-19)15-9-20(38-3)24(22(10-15)40-27(29)30)26(37)32-18-11-17(18)28/h7-10,12-13,17-18,27,36H,4-6,11H2,1-3H3,(H,32,37)/t17-,18+/m0/s1.
What are the key properties of 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide?
2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide has a molecular weight of 559.55 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-N-[(1R,2S)-2-fluorocyclopropyl]-4-[4-(3-hydroxypropoxy)-2-methyl-6-(1-methylpyrazol-4-yl)indazol-3-yl]-6-methoxybenzamide is sourced from PubChem (CID 172605947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).