N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

C36H37FN6O4 — CID 155101610

IUPACN-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ncn(C)c1-c1ccc(NC(=O)C(NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1O
InChIInChI=1S/C36H37FN6O4/c1-20-33(42(2)19-39-20)28-8-6-24(15-30(28)44)40-34(45)32(41-35(46)36(37)10-11-36)27-7-5-21-3-4-22(13-29(21)27)23-9-12-38-31(14-23)43-17-26-16-25(43)18-47-26/h3-4,6,8-9,12-15,19,25-27,32,44H,5,7,10-11,16-18H2,1-2H3,(H,40,45)(H,41,46)/t25-,26-,27+,32?/m0/s1
InChIKeyBXLCUCHURWLVQX-MTQUHZNSSA-N
MW636.73 g/mol
LogP4.80
Rot. Bonds8

About N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide

N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (PubChem CID 155101610) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
PubChem CID155101610
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC NameN-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide
SMILESCc1ncn(C)c1-c1ccc(NC(=O)C(NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1O
InChIInChI=1S/C36H37FN6O4/c1-20-33(42(2)19-39-20)28-8-6-24(15-30(28)44)40-34(45)32(41-35(46)36(37)10-11-36)27-7-5-21-3-4-22(13-29(21)27)23-9-12-38-31(14-23)43-17-26-16-25(43)18-47-26/h3-4,6,8-9,12-15,19,25-27,32,44H,5,7,10-11,16-18H2,1-2H3,(H,40,45)(H,41,46)/t25-,26-,27+,32?/m0/s1
InChIKeyBXLCUCHURWLVQX-MTQUHZNSSA-N
XLogP4.80
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide (CID 155101610) is N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is Cc1ncn(C)c1-c1ccc(NC(=O)C(NC(=O)C2(F)CC2)[C@@H]2CCc3ccc(-c4ccnc(N5C[C@@H]6C[C@H]5CO6)c4)cc32)cc1O.
What is the InChIKey of N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
The InChIKey is BXLCUCHURWLVQX-MTQUHZNSSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-20-33(42(2)19-39-20)28-8-6-24(15-30(28)44)40-34(45)32(41-35(46)36(37)10-11-36)27-7-5-21-3-4-22(13-29(21)27)23-9-12-38-31(14-23)43-17-26-16-25(43)18-47-26/h3-4,6,8-9,12-15,19,25-27,32,44H,5,7,10-11,16-18H2,1-2H3,(H,40,45)(H,41,46)/t25-,26-,27+,32?/m0/s1.
What are the key properties of N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide?
N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide has a molecular weight of 636.73 g/mol, XLogP of 4.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethylimidazol-4-yl)-3-hydroxyanilino]-1-[(1R)-6-[2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-4-pyridinyl]-2,3-dihydro-1H-inden-1-yl]-2-oxoethyl]-1-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 155101610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).