cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C30H26F3N5O — CID 66579788

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)24-8-10-26-27(14-24)38(17-18-11-12-37(16-18)29(39)21-5-6-21)28(35-26)20-3-1-19(2-4-20)22-7-9-25-23(13-22)15-34-36-25/h1-4,7-10,13-15,18,21H,5-6,11-12,16-17H2,(H,34,36)/t18-/m1/s1
InChIKeyUCQXFFHHLHHFFI-GOSISDBHSA-N
MW529.57 g/mol
LogP6.52
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579788) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579788
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)C1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)24-8-10-26-27(14-24)38(17-18-11-12-37(16-18)29(39)21-5-6-21)28(35-26)20-3-1-19(2-4-20)22-7-9-25-23(13-22)15-34-36-25/h1-4,7-10,13-15,18,21H,5-6,11-12,16-17H2,(H,34,36)/t18-/m1/s1
InChIKeyUCQXFFHHLHHFFI-GOSISDBHSA-N
XLogP6.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579788) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3ccc(C(F)(F)F)cc32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is UCQXFFHHLHHFFI-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26F3N5O/c31-30(32,33)24-8-10-26-27(14-24)38(17-18-11-12-37(16-18)29(39)21-5-6-21)28(35-26)20-3-1-19(2-4-20)22-7-9-25-23(13-22)15-34-36-25/h1-4,7-10,13-15,18,21H,5-6,11-12,16-17H2,(H,34,36)/t18-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 529.57 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).