methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

C30H26F3N5O3 — CID 139942883

IUPACmethyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(Nc4ncccn4)C3)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-28(40)25-5-2-4-24(26(25)19-6-8-20(9-7-19)30(31,32)33)27(39)36-21-10-12-23(13-11-21)38-17-14-22(18-38)37-29-34-15-3-16-35-29/h2-13,15-16,22H,14,17-18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyKMNDYLHQIVQVRI-UHFFFAOYSA-N
MW561.56 g/mol
LogP5.89
Rot. Bonds7

About methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate

methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 139942883) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID139942883
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(Nc4ncccn4)C3)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H26F3N5O3/c1-41-28(40)25-5-2-4-24(26(25)19-6-8-20(9-7-19)30(31,32)33)27(39)36-21-10-12-23(13-11-21)38-17-14-22(18-38)37-29-34-15-3-16-35-29/h2-13,15-16,22H,14,17-18H2,1H3,(H,36,39)(H,34,35,37)
InChIKeyKMNDYLHQIVQVRI-UHFFFAOYSA-N
XLogP5.89
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

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CID 11620871
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CID 71506022
Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 71506023
Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
4''-{[3-(3,3,3-Trifluoro-propionylamino)-pyridin-2-ylamino]-methyl}-biphenyl-2-carboxylic acid methyl ester
CID 10388673
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44411095
Methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]phenyl]benzoate
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Methyl 2-[4-[[[5-(4-cyclopentylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411358
Methyl 2-[4-[[[5-(4-butan-2-ylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411364
Methyl 2-[4-[[[5-(4-cyclohexylpiperazine-1-carbonyl)-2-pyridinyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 44411442
methyl 2-[4-[(1R)-1-[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]ethyl]phenyl]benzoate
CID 71454501
Methyl 2-[4-[[[4-methyl-3-(3,3,3-trifluoropropanoylamino)-2-pyridinyl]amino]methyl]phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate (CID 139942883) is methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cccc(C(=O)Nc2ccc(N3CCC(Nc4ncccn4)C3)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is KMNDYLHQIVQVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c1-41-28(40)25-5-2-4-24(26(25)19-6-8-20(9-7-19)30(31,32)33)27(39)36-21-10-12-23(13-11-21)38-17-14-22(18-38)37-29-34-15-3-16-35-29/h2-13,15-16,22H,14,17-18H2,1H3,(H,36,39)(H,34,35,37).
What are the key properties of methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate?
methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 561.56 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]phenyl]carbamoyl]-2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 139942883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).