3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide

C27H25ClFN3O4 — CID 134522054

IUPAC3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide
SMILESCO[C@@H]1C[C@H](NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C27H25ClFN3O4/c1-15-26(33)22(14-24(35-2)36-15)30-27(34)16-7-12-20-23(13-16)32(18-10-8-17(29)9-11-18)31-25(20)19-5-3-4-6-21(19)28/h3-13,15,22,24,26,33H,14H2,1-2H3,(H,30,34)/t15-,22-,24-,26+/m0/s1
InChIKeyQDIXESDTKRRDBX-OQLYEKFSSA-N
MW509.97 g/mol
LogP4.73
Rot. Bonds5

About 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide

3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide (PubChem CID 134522054) has the molecular formula C27H25ClFN3O4 and a molecular weight of 509.97 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide
PubChem CID134522054
Molecular FormulaC27H25ClFN3O4
Molecular Weight509.97 g/mol
Exact Mass509.15
IUPAC Name3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide
SMILESCO[C@@H]1C[C@H](NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)[C@H](O)[C@H](C)O1
InChIInChI=1S/C27H25ClFN3O4/c1-15-26(33)22(14-24(35-2)36-15)30-27(34)16-7-12-20-23(13-16)32(18-10-8-17(29)9-11-18)31-25(20)19-5-3-4-6-21(19)28/h3-13,15,22,24,26,33H,14H2,1-2H3,(H,30,34)/t15-,22-,24-,26+/m0/s1
InChIKeyQDIXESDTKRRDBX-OQLYEKFSSA-N
XLogP4.73
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide?
The IUPAC name of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide (CID 134522054) is 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide.
What is the SMILES notation for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide?
The canonical SMILES for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide is CO[C@@H]1C[C@H](NC(=O)c2ccc3c(-c4ccccc4Cl)nn(-c4ccc(F)cc4)c3c2)[C@H](O)[C@H](C)O1.
What is the InChIKey of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide?
The InChIKey is QDIXESDTKRRDBX-OQLYEKFSSA-N. The full InChI is InChI=1S/C27H25ClFN3O4/c1-15-26(33)22(14-24(35-2)36-15)30-27(34)16-7-12-20-23(13-16)32(18-10-8-17(29)9-11-18)31-25(20)19-5-3-4-6-21(19)28/h3-13,15,22,24,26,33H,14H2,1-2H3,(H,30,34)/t15-,22-,24-,26+/m0/s1.
What are the key properties of 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide?
3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-(4-fluorophenyl)-N-[(2S,3S,4S,6S)-3-hydroxy-6-methoxy-2-methyloxan-4-yl]indazole-6-carboxamide is sourced from PubChem (CID 134522054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).