5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

C66H68F3N7O9 — CID 157417001

IUPAC5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESC.CC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1.COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C35H37FN4O5.C30H27F2N3O4.CH4/c1-23-6-11-30(36)25(17-23)19-27(41)18-24-7-9-28(10-8-24)45-29-12-14-37-32(21-29)31-20-26(22-39-31)34(42)38-13-4-16-40-15-3-5-33(40)35(43)44-2;1-18-3-6-26(31)21(11-18)13-23(37)12-20-4-5-24(15-27(20)32)39-25-8-10-33-29(16-25)28-14-22(17-35-28)30(38)34-9-7-19(2)36;/h6-12,14,17,20-22,33,39H,3-5,13,15-16,18-19H2,1-2H3,(H,38,42);3-6,8,10-11,14-17,35H,7,9,12-13H2,1-2H3,(H,34,38);1H4
InChIKeyBOYUKMAZYCHTQR-UHFFFAOYSA-N
MW1160.30 g/mol
LogP11.58
Rot. Bonds24

About 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate

5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (PubChem CID 157417001) has the molecular formula C66H68F3N7O9 and a molecular weight of 1160.30 g/mol. Its IUPAC name is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
PubChem CID157417001
Molecular FormulaC66H68F3N7O9
Molecular Weight1160.30 g/mol
Exact Mass1159.50
IUPAC Name5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate
SMILESC.CC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1.COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1
InChIInChI=1S/C35H37FN4O5.C30H27F2N3O4.CH4/c1-23-6-11-30(36)25(17-23)19-27(41)18-24-7-9-28(10-8-24)45-29-12-14-37-32(21-29)31-20-26(22-39-31)34(42)38-13-4-16-40-15-3-5-33(40)35(43)44-2;1-18-3-6-26(31)21(11-18)13-23(37)12-20-4-5-24(15-27(20)32)39-25-8-10-33-29(16-25)28-14-22(17-35-28)30(38)34-9-7-19(2)36;/h6-12,14,17,20-22,33,39H,3-5,13,15-16,18-19H2,1-2H3,(H,38,42);3-6,8,10-11,14-17,35H,7,9,12-13H2,1-2H3,(H,34,38);1H4
InChIKeyBOYUKMAZYCHTQR-UHFFFAOYSA-N
XLogP11.58
TPSA214.77 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.30
LogP ≤ 511.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-(3-{[(5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}propyl)pyrrolidine-2-carboxylate
CID 51000882
methyl (2S)-1-[2-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl]pyrrolidine-2-carboxylate
CID 51001201
methyl [({5-[4-(2-fluoro-5-{[(2-fluoro-5-methylphenyl)amino]carbonyl}phenoxy)pyridin-2-yl]-1H-pyrrol-3-yl}carbonyl)amino]acetate
CID 51001378
methyl {1-[(5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]piperidin-4-yl}acetate
CID 68403515
N-[(2S)-1-amino-3-[4-[(3S,5S)-5-(dipentylcarbamoyl)-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]oxyphenyl]-1-oxopropan-2-yl]quinoline-3-carboxamide
CID 44305718
ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-4-[6-(furan-2-ylmethylcarbamoyl)-3-pyridinyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11628371
N-[1-[[4,4-difluoro-5-[(3-methyl-1-phenylmethoxybutan-2-yl)amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(morpholine-4-carbonyl)pyridine-3-carboxamide
CID 57196706
4-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
CID 58167773
2-[[5-[4-[3-fluoro-4-[3-(3-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
CID 58167774
ethyl 4-[[5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoate
CID 58167778
1-(2-fluoro-5-methylphenyl)-3-[4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]propan-2-one
CID 58167780
5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1H-pyrrole-3-carboxamide
CID 58167785

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The IUPAC name of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate (CID 157417001) is 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is C.CC(=O)CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)c(F)c3)ccn2)c1.COC(=O)C1CCCN1CCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(CC(=O)Cc4cc(C)ccc4F)cc3)ccn2)c1.
What is the InChIKey of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
The InChIKey is BOYUKMAZYCHTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN4O5.C30H27F2N3O4.CH4/c1-23-6-11-30(36)25(17-23)19-27(41)18-24-7-9-28(10-8-24)45-29-12-14-37-32(21-29)31-20-26(22-39-31)34(42)38-13-4-16-40-15-3-5-33(40)35(43)44-2;1-18-3-6-26(31)21(11-18)13-23(37)12-20-4-5-24(15-27(20)32)39-25-8-10-33-29(16-25)28-14-22(17-35-28)30(38)34-9-7-19(2)36;/h6-12,14,17,20-22,33,39H,3-5,13,15-16,18-19H2,1-2H3,(H,38,42);3-6,8,10-11,14-17,35H,7,9,12-13H2,1-2H3,(H,34,38);1H4.
What are the key properties of 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate?
5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate has a molecular weight of 1160.30 g/mol, XLogP of 11.58, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-fluoro-4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-N-(3-oxobutyl)-1H-pyrrole-3-carboxamide;methane;methyl 1-[3-[[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 157417001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).