(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide

C21H23F3N6O2 — CID 167022628

IUPAC(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)c1cc[nH]c(=O)c1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H23F3N6O2/c1-10(12-4-3-5-13(17(12)22)19(23)24)30-20(27)14(18(26)21(32)28-2)9-15(25)11-6-7-29-16(31)8-11/h3-10,19H,25-26H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31)/b15-9-,18-14+/t10-/m1/s1
InChIKeyBPZLEVYVNJWMOZ-KFWZYMTPSA-N
MW448.45 g/mol
LogP1.83
Rot. Bonds7

About (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide

(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide (PubChem CID 167022628) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide
PubChem CID167022628
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide
SMILESCNC(=O)/C(N)=C(/C=C(\N)c1cc[nH]c(=O)c1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H23F3N6O2/c1-10(12-4-3-5-13(17(12)22)19(23)24)30-20(27)14(18(26)21(32)28-2)9-15(25)11-6-7-29-16(31)8-11/h3-10,19H,25-26H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31)/b15-9-,18-14+/t10-/m1/s1
InChIKeyBPZLEVYVNJWMOZ-KFWZYMTPSA-N
XLogP1.83
TPSA152.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide?
The IUPAC name of (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide (CID 167022628) is (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide?
The canonical SMILES for (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide is CNC(=O)/C(N)=C(/C=C(\N)c1cc[nH]c(=O)c1)C(\N)=N\[C@H](C)c1cccc(C(F)F)c1F.
What is the InChIKey of (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide?
The InChIKey is BPZLEVYVNJWMOZ-KFWZYMTPSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-10(12-4-3-5-13(17(12)22)19(23)24)30-20(27)14(18(26)21(32)28-2)9-15(25)11-6-7-29-16(31)8-11/h3-10,19H,25-26H2,1-2H3,(H2,27,30)(H,28,32)(H,29,31)/b15-9-,18-14+/t10-/m1/s1.
What are the key properties of (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide?
(2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide has a molecular weight of 448.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2,5-diamino-3-[N'-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]carbamimidoyl]-N-methyl-5-(2-oxo-1H-pyridin-4-yl)penta-2,4-dienamide is sourced from PubChem (CID 167022628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).