N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide

C20H31F2N5O2 — CID 144993178

IUPACN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide
SMILESC/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O
InChIInChI=1S/C20H31F2N5O2/c1-14(23)12-27(24)13-16(21)7-9-26-10-8-17(19(22)20(26)29)25-18(28)11-15-5-3-2-4-6-15/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28)/b14-12-
InChIKeyMSMBSFSXUPKAPE-OWBHPGMISA-N
MW411.50 g/mol
LogP2.62
Rot. Bonds9

About N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide

N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide (PubChem CID 144993178) has the molecular formula C20H31F2N5O2 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide
PubChem CID144993178
Molecular FormulaC20H31F2N5O2
Molecular Weight411.50 g/mol
Exact Mass411.24
IUPAC NameN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide
SMILESC/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O
InChIInChI=1S/C20H31F2N5O2/c1-14(23)12-27(24)13-16(21)7-9-26-10-8-17(19(22)20(26)29)25-18(28)11-15-5-3-2-4-6-15/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28)/b14-12-
InChIKeyMSMBSFSXUPKAPE-OWBHPGMISA-N
XLogP2.62
TPSA106.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide?
The IUPAC name of N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide (CID 144993178) is N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide?
The canonical SMILES for N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide is C/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O.
What is the InChIKey of N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide?
The InChIKey is MSMBSFSXUPKAPE-OWBHPGMISA-N. The full InChI is InChI=1S/C20H31F2N5O2/c1-14(23)12-27(24)13-16(21)7-9-26-10-8-17(19(22)20(26)29)25-18(28)11-15-5-3-2-4-6-15/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28)/b14-12-.
What are the key properties of N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide?
N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide has a molecular weight of 411.50 g/mol, XLogP of 2.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide is sourced from PubChem (CID 144993178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).