[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

C36H35F6N7O2 — CID 51036021

IUPAC[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(C(F)(F)F)CC6)[nH]5)ccc4c3)cn2)C1)C1(C(F)(F)F)CC1
InChIInChI=1S/C36H35F6N7O2/c37-35(38,39)33(8-9-33)30(50)48-13-7-21(20-48)16-44-32-45-17-26(18-46-32)24-4-3-23-15-25(6-5-22(23)14-24)27-19-43-29(47-27)28-2-1-12-49(28)31(51)34(10-11-34)36(40,41)42/h3-6,14-15,17-19,21,28H,1-2,7-13,16,20H2,(H,43,47)(H,44,45,46)/t21-,28+/m1/s1
InChIKeyHBLHWQZHCNOEMK-PIKZIKFNSA-N
MW711.71 g/mol
LogP7.30
Rot. Bonds8

About [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone

[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 51036021) has the molecular formula C36H35F6N7O2 and a molecular weight of 711.71 g/mol. Its IUPAC name is [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID51036021
Molecular FormulaC36H35F6N7O2
Molecular Weight711.71 g/mol
Exact Mass711.28
IUPAC Name[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESO=C(N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(C(F)(F)F)CC6)[nH]5)ccc4c3)cn2)C1)C1(C(F)(F)F)CC1
InChIInChI=1S/C36H35F6N7O2/c37-35(38,39)33(8-9-33)30(50)48-13-7-21(20-48)16-44-32-45-17-26(18-46-32)24-4-3-23-15-25(6-5-22(23)14-24)27-19-43-29(47-27)28-2-1-12-49(28)31(51)34(10-11-34)36(40,41)42/h3-6,14-15,17-19,21,28H,1-2,7-13,16,20H2,(H,43,47)(H,44,45,46)/t21-,28+/m1/s1
InChIKeyHBLHWQZHCNOEMK-PIKZIKFNSA-N
XLogP7.30
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.71
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone with MolForge

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Related Compounds

[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 51036839
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 51036231
methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51035816
(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58185479
tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 160957952
(2R)-2-phenyl-2-piperidin-1-yl-1-[(2S)-2-[5-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 174594222
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 66982085
tert-butyl (2S)-2-[5-[6-[6-(2-cyclopentyl-1H-imidazol-5-yl)naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 58316300
methyl N-[2-[2-[5-[6-[4-[2-[1-[2-(methylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 134270190
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl (2S)-4-methyl-2-[5-[4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 86702648

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone (CID 51036021) is [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is O=C(N1CC[C@H](CNc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)C6(C(F)(F)F)CC6)[nH]5)ccc4c3)cn2)C1)C1(C(F)(F)F)CC1.
What is the InChIKey of [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is HBLHWQZHCNOEMK-PIKZIKFNSA-N. The full InChI is InChI=1S/C36H35F6N7O2/c37-35(38,39)33(8-9-33)30(50)48-13-7-21(20-48)16-44-32-45-17-26(18-46-32)24-4-3-23-15-25(6-5-22(23)14-24)27-19-43-29(47-27)28-2-1-12-49(28)31(51)34(10-11-34)36(40,41)42/h3-6,14-15,17-19,21,28H,1-2,7-13,16,20H2,(H,43,47)(H,44,45,46)/t21-,28+/m1/s1.
What are the key properties of [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone?
[(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 711.71 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[[5-[6-[2-[(2S)-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 51036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).