methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate

C32H31F2N5O7 — CID 71293510

IUPACmethyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1)CC(=O)OC
InChIInChI=1S/C32H31F2N5O7/c1-19-4-6-23(33)25(12-19)38-32(43)20-5-7-24(34)28(14-20)46-22-8-9-35-27(15-22)26-13-21(16-37-26)31(42)36-10-11-39(17-29(40)44-2)18-30(41)45-3/h4-9,12-16,37H,10-11,17-18H2,1-3H3,(H,36,42)(H,38,43)
InChIKeyDYTPPXKPTAZINQ-UHFFFAOYSA-N
MW635.62 g/mol
LogP4.09
Rot. Bonds13

About methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 71293510) has the molecular formula C32H31F2N5O7 and a molecular weight of 635.62 g/mol. Its IUPAC name is methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID71293510
Molecular FormulaC32H31F2N5O7
Molecular Weight635.62 g/mol
Exact Mass635.22
IUPAC Namemethyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1)CC(=O)OC
InChIInChI=1S/C32H31F2N5O7/c1-19-4-6-23(33)25(12-19)38-32(43)20-5-7-24(34)28(14-20)46-22-8-9-35-27(15-22)26-13-21(16-37-26)31(42)36-10-11-39(17-29(40)44-2)18-30(41)45-3/h4-9,12-16,37H,10-11,17-18H2,1-3H3,(H,36,42)(H,38,43)
InChIKeyDYTPPXKPTAZINQ-UHFFFAOYSA-N
XLogP4.09
TPSA151.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 71293510) is methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CCNC(=O)c1c[nH]c(-c2cc(Oc3cc(C(=O)Nc4cc(C)ccc4F)ccc3F)ccn2)c1)CC(=O)OC.
What is the InChIKey of methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is DYTPPXKPTAZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O7/c1-19-4-6-23(33)25(12-19)38-32(43)20-5-7-24(34)28(14-20)46-22-8-9-35-27(15-22)26-13-21(16-37-26)31(42)36-10-11-39(17-29(40)44-2)18-30(41)45-3/h4-9,12-16,37H,10-11,17-18H2,1-3H3,(H,36,42)(H,38,43).
What are the key properties of methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 635.62 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]ethyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 71293510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).