N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide

C29H27FN4O3 — CID 59339897

IUPACN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2cccn2C)c1
InChIInChI=1S/C29H27FN4O3/c1-19(32-29(35)27-8-5-15-33(27)2)28(20-6-4-7-24(16-20)36-3)37-25-13-14-26-21(17-25)18-31-34(26)23-11-9-22(30)10-12-23/h4-19,28H,1-3H3,(H,32,35)/t19-,28-/m0/s1
InChIKeyTYEWXSHTCMMJFN-VKGTZQKMSA-N
MW498.56 g/mol
LogP5.45
Rot. Bonds8

About N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide

N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 59339897) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID59339897
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC NameN-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2cccn2C)c1
InChIInChI=1S/C29H27FN4O3/c1-19(32-29(35)27-8-5-15-33(27)2)28(20-6-4-7-24(16-20)36-3)37-25-13-14-26-21(17-25)18-31-34(26)23-11-9-22(30)10-12-23/h4-19,28H,1-3H3,(H,32,35)/t19-,28-/m0/s1
InChIKeyTYEWXSHTCMMJFN-VKGTZQKMSA-N
XLogP5.45
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide (CID 59339897) is N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide is COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2cccn2C)c1.
What is the InChIKey of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is TYEWXSHTCMMJFN-VKGTZQKMSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-19(32-29(35)27-8-5-15-33(27)2)28(20-6-4-7-24(16-20)36-3)37-25-13-14-26-21(17-25)18-31-34(26)23-11-9-22(30)10-12-23/h4-19,28H,1-3H3,(H,32,35)/t19-,28-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide?
N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphenyl)propan-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 59339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).