2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid

C27H25FN4O5 — CID 67202418

IUPAC2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid
SMILESCCC(=Cc1c(Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)ccnc1NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C27H25FN4O5/c1-2-16(26(34)35)15-22-23(13-14-29-24(22)32-25(33)17-3-4-17)37-21-11-9-20(10-12-21)31-27(36)30-19-7-5-18(28)6-8-19/h5-15,17H,2-4H2,1H3,(H,34,35)(H,29,32,33)(H2,30,31,36)
InChIKeyMRGNJKMLUVWSSB-UHFFFAOYSA-N
MW504.52 g/mol
LogP5.88
Rot. Bonds9

About 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid

2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid (PubChem CID 67202418) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid
PubChem CID67202418
Molecular FormulaC27H25FN4O5
Molecular Weight504.52 g/mol
Exact Mass504.18
IUPAC Name2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid
SMILESCCC(=Cc1c(Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)ccnc1NC(=O)C1CC1)C(=O)O
InChIInChI=1S/C27H25FN4O5/c1-2-16(26(34)35)15-22-23(13-14-29-24(22)32-25(33)17-3-4-17)37-21-11-9-20(10-12-21)31-27(36)30-19-7-5-18(28)6-8-19/h5-15,17H,2-4H2,1H3,(H,34,35)(H,29,32,33)(H2,30,31,36)
InChIKeyMRGNJKMLUVWSSB-UHFFFAOYSA-N
XLogP5.88
TPSA129.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[6-(4-fluorophenoxy)-3-pyridinyl]cyclopropanecarboxamide
CID 117059029
N-[4-[4-[[3-(1,1-difluoroethyl)-4-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]cyclopropanecarboxamide
CID 118234021
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
1-(4-fluorophenyl)-3-[4-[2-(hydroxymethyl)furo[2,3-b]pyridin-4-yl]oxyphenyl]urea
CID 58930957
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]cyclopropanecarboxamide
CID 141414883
2-[3-[[4-(4-fluorophenoxy)phenyl]carbamoyl]cyclobutyl]acetic acid
CID 166292476
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
1-(4-fluorophenyl)-3-[4-[6-(methanesulfonamido)-7-methoxyquinolin-4-yl]oxyphenyl]urea
CID 58931501
N-[4-(3-cyanopyrazin-2-yl)oxyphenyl]cyclopropanecarboxamide
CID 133283481
1-(4-fluorophenyl)-3-[4-[(3-phenyl-4-pyridinyl)oxy]phenyl]urea
CID 22936728
N-[4-(2-methoxyphenoxy)phenyl]piperidine-4-carboxamide
CID 119275432

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid?
The IUPAC name of 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid (CID 67202418) is 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid is CCC(=Cc1c(Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2)ccnc1NC(=O)C1CC1)C(=O)O.
What is the InChIKey of 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid?
The InChIKey is MRGNJKMLUVWSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-2-16(26(34)35)15-22-23(13-14-29-24(22)32-25(33)17-3-4-17)37-21-11-9-20(10-12-21)31-27(36)30-19-7-5-18(28)6-8-19/h5-15,17H,2-4H2,1H3,(H,34,35)(H,29,32,33)(H2,30,31,36).
What are the key properties of 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid?
2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid has a molecular weight of 504.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropanecarbonylamino)-4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-3-pyridinyl]methylidene]butanoic acid is sourced from PubChem (CID 67202418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).