cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

C30H26F3N5O — CID 66579831

IUPACcyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)24-2-1-3-26-27(24)38(17-18-12-13-37(16-18)29(39)21-8-9-21)28(35-26)20-6-4-19(5-7-20)22-10-11-25-23(14-22)15-34-36-25/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,34,36)/t18-/m1/s1
InChIKeyKVMXPUHCBDTEGW-GOSISDBHSA-N
MW529.57 g/mol
LogP6.52
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 66579831) 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]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID66579831
Molecular FormulaC30H26F3N5O
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Namecyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3cccc(C(F)(F)F)c32)C1
InChIInChI=1S/C30H26F3N5O/c31-30(32,33)24-2-1-3-26-27(24)38(17-18-12-13-37(16-18)29(39)21-8-9-21)28(35-26)20-6-4-19(5-7-20)22-10-11-25-23(14-22)15-34-36-25/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,34,36)/t18-/m1/s1
InChIKeyKVMXPUHCBDTEGW-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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Related Compounds

Lorecivivint
CID 135565709
1-[4-[(1~{R})-1-[2-[[5-[1-(cyclopropylmethyl)pyrazol-4-yl]-1~{H}-benzimidazol-2-yl]amino]pyridin-4-yl]ethyl]piperazin-1-yl]-3,3,3-tris(fluoranyl)propan-1-one
CID 145714274
N-[(1S)-1-[5-(3-amino-1H-indazol-6-yl)-1H-imidazol-2-yl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 11561600
5-(1-(1-benzylpyrrolidin-3-yl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-1H-indazole
CID 25165482
cyclopropyl-[(3S)-3-[[3-[4-(1H-indazol-5-yl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 56944776
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68234020
3-[3-(cyclopropanecarbonylamino)-1H-indazol-6-yl]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68234025
5-(1-methylimidazol-2-yl)-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole
CID 118974284
1-[4-[[2-[[6-(1-ethylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245517
1-[4-[[2-[[6-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245795
3,3,3-trifluoro-1-[4-[[2-[[6-(1-methylpyrazol-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129246130
6-(3-cyclopropyl-4-fluorophenyl)-3-(4-fluoro-1H-indazol-5-yl)-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135227300

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone (CID 66579831) is cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(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]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2c(-c3ccc(-c4ccc5[nH]ncc5c4)cc3)nc3cccc(C(F)(F)F)c32)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is KVMXPUHCBDTEGW-GOSISDBHSA-N. The full InChI is InChI=1S/C30H26F3N5O/c31-30(32,33)24-2-1-3-26-27(24)38(17-18-12-13-37(16-18)29(39)21-8-9-21)28(35-26)20-6-4-19(5-7-20)22-10-11-25-23(14-22)15-34-36-25/h1-7,10-11,14-15,18,21H,8-9,12-13,16-17H2,(H,34,36)/t18-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[2-[4-(1H-indazol-5-yl)phenyl]-7-(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]-7-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66579831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).