1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

C23H23F3N4O5 — CID 91022559

IUPAC1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\C)CC(=O)C(=O)NC1(C(=O)NCc2ccc(Oc3ccc(OC)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H23F3N4O5/c1-13(27)9-18(31)20(32)30-22(7-8-22)21(33)29-11-14-3-4-16(12-28-14)35-19-6-5-15(34-2)10-17(19)23(24,25)26/h3-6,10,12,27H,7-9,11H2,1-2H3,(H,29,33)(H,30,32)/b27-13+
InChIKeyGVPKHFQFDSQETI-UVHMKAGCSA-N
MW492.45 g/mol
LogP3.17
Rot. Bonds10

About 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 91022559) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID91022559
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILES[H]/N=C(\C)CC(=O)C(=O)NC1(C(=O)NCc2ccc(Oc3ccc(OC)cc3C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H23F3N4O5/c1-13(27)9-18(31)20(32)30-22(7-8-22)21(33)29-11-14-3-4-16(12-28-14)35-19-6-5-15(34-2)10-17(19)23(24,25)26/h3-6,10,12,27H,7-9,11H2,1-2H3,(H,29,33)(H,30,32)/b27-13+
InChIKeyGVPKHFQFDSQETI-UVHMKAGCSA-N
XLogP3.17
TPSA130.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-amino-2-methylpropanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 70854638
2-chloro-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-1,3-thiazole-5-carboxamide
CID 46898753
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridazine-4-carboxamide
CID 46899287
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]furan-2-carboxamide
CID 46898506
5-amino-N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 46898751
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-oxo-1H-pyridine-2-carboxamide
CID 46899377
N-[1-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-3-oxocyclopentane-1-carboxamide
CID 46898219
N-[1-[[5-[4-hydroxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-6-methylpyridine-3-carboxamide
CID 90692247
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]-2H-triazole-4-carboxamide
CID 70854646
6-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 89035809
5-amino-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70854611
5-chloro-N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methylcarbamoyl]cyclopropyl]pyridine-3-carboxamide
CID 70854608

Frequently Asked Questions

What is the IUPAC name of 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 91022559) is 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is [H]/N=C(\C)CC(=O)C(=O)NC1(C(=O)NCc2ccc(Oc3ccc(OC)cc3C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is GVPKHFQFDSQETI-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H23F3N4O5/c1-13(27)9-18(31)20(32)30-22(7-8-22)21(33)29-11-14-3-4-16(12-28-14)35-19-6-5-15(34-2)10-17(19)23(24,25)26/h3-6,10,12,27H,7-9,11H2,1-2H3,(H,29,33)(H,30,32)/b27-13+.
What are the key properties of 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 492.45 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-imino-2-oxopentanoyl)amino]-N-[[5-[4-methoxy-2-(trifluoromethyl)phenoxy]-2-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91022559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).