8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

C47H57F6N7O6 — CID 148650535

IUPAC8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(C)=N/[H])c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C47H57F6N7O6/c1-28(54)8-4-2-5-9-35(61)20-29-16-33(46(48,49)50)18-31(44(29)65-37-12-14-57-25-37)22-41(63)39-24-40(60-27-59-39)42(64)23-32-19-34(47(51,52)53)17-30(45(32)66-38-13-15-58-26-38)21-36(62)10-6-3-7-11-43(55)56/h16-19,24,27,37-38,54,57-58H,2-15,20-23,25-26H2,1H3,(H3,55,56)/b54-28+
InChIKeyNLVFCRWGVVTUBN-DCZJLVEYSA-N
MW930.00 g/mol
LogP7.95
Rot. Bonds26

About 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide

8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (PubChem CID 148650535) has the molecular formula C47H57F6N7O6 and a molecular weight of 930.00 g/mol. Its IUPAC name is 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.

Molecular Properties

Compound Name8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
PubChem CID148650535
Molecular FormulaC47H57F6N7O6
Molecular Weight930.00 g/mol
Exact Mass929.43
IUPAC Name8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide
SMILES[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(C)=N/[H])c3OC3CCNC3)ncn2)c1OC1CCNC1
InChIInChI=1S/C47H57F6N7O6/c1-28(54)8-4-2-5-9-35(61)20-29-16-33(46(48,49)50)18-31(44(29)65-37-12-14-57-25-37)22-41(63)39-24-40(60-27-59-39)42(64)23-32-19-34(47(51,52)53)17-30(45(32)66-38-13-15-58-26-38)21-36(62)10-6-3-7-11-43(55)56/h16-19,24,27,37-38,54,57-58H,2-15,20-23,25-26H2,1H3,(H3,55,56)/b54-28+
InChIKeyNLVFCRWGVVTUBN-DCZJLVEYSA-N
XLogP7.95
TPSA210.30 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.00
LogP ≤ 57.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide with MolForge

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Related Compounds

Brilacidin
CID 25023695
4,6-Pyrimidinedicarboxamide, N4,N6-bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-, hydrochloride (1:4)
CID 129631716
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233639
Pmx30063; pmx-30063; pmx 30063
CID 75108404
6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(1,1-difluoroethyl)-2-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 89432424
6-N-[3-[5-(carbamoylamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 89493098
6-(2-Oxopyrrolidin-3-yl)oxy-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 90390177
4-N-[3-[5-(1-aminoethylamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 90809618
6-[[3-[5-[[amino-(methylideneamino)methylidene]amino]pentylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)anilino]methyl]-N-[3-[5-[(methylideneamino)methylamino]pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 90908288
4-N-[3-[5-(1-aminoethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-6-N-[3-[(8-amino-8-iminooctanoyl)amino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 91001678
6-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-5-(fluoromethyl)-2-pyrrolidin-3-yloxyphenyl]-4-N-[3-[5-(diaminomethylideneamino)pentanoylamino]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 91005778
4-N,6-N-bis[4-[(3R)-pyrrolidin-3-yl]oxy-3-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 117983096

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?
The IUPAC name of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide (CID 148650535) is 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide.
What is the SMILES notation for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?
The canonical SMILES for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is [H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(C)=N/[H])c3OC3CCNC3)ncn2)c1OC1CCNC1.
What is the InChIKey of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?
The InChIKey is NLVFCRWGVVTUBN-DCZJLVEYSA-N. The full InChI is InChI=1S/C47H57F6N7O6/c1-28(54)8-4-2-5-9-35(61)20-29-16-33(46(48,49)50)18-31(44(29)65-37-12-14-57-25-37)22-41(63)39-24-40(60-27-59-39)42(64)23-32-19-34(47(51,52)53)17-30(45(32)66-38-13-15-58-26-38)21-36(62)10-6-3-7-11-43(55)56/h16-19,24,27,37-38,54,57-58H,2-15,20-23,25-26H2,1H3,(H3,55,56)/b54-28+.
What are the key properties of 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide?
8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide has a molecular weight of 930.00 g/mol, XLogP of 7.95, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-[6-[2-[3-(8-imino-2-oxononyl)-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-pyrrolidin-3-yloxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide is sourced from PubChem (CID 148650535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).