N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide

C28H38ClF3N6O3 — CID 144993176

IUPACN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide
SMILESC/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O.O=CNCc1cc(Cl)ccc1F
InChIInChI=1S/C20H31F2N5O2.C8H7ClFNO/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;9-7-1-2-8(10)6(3-7)4-11-5-12/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28);1-3,5H,4H2,(H,11,12)/b14-12-;
InChIKeyPHOSXVGHNNSYTH-CTMPBGLUSA-N
MW599.10 g/mol
LogP4.35
Rot. Bonds12

About N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide

N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide (PubChem CID 144993176) has the molecular formula C28H38ClF3N6O3 and a molecular weight of 599.10 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;N-[(5-chloro-2-fluorophenyl)methyl]formamide.

Molecular Properties

Compound NameN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide
PubChem CID144993176
Molecular FormulaC28H38ClF3N6O3
Molecular Weight599.10 g/mol
Exact Mass598.26
IUPAC NameN-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide
SMILESC/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O.O=CNCc1cc(Cl)ccc1F
InChIInChI=1S/C20H31F2N5O2.C8H7ClFNO/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;9-7-1-2-8(10)6(3-7)4-11-5-12/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28);1-3,5H,4H2,(H,11,12)/b14-12-;
InChIKeyPHOSXVGHNNSYTH-CTMPBGLUSA-N
XLogP4.35
TPSA135.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.10
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;N-[(5-chloro-2-fluorophenyl)methyl]formamide?
The IUPAC name of N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide (CID 144993176) is N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide.
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;N-[(5-chloro-2-fluorophenyl)methyl]formamide?
The canonical SMILES for N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide is C/C(N)=C/N(N)CC(F)CCn1ccc(NC(=O)CC2CCCCC2)c(F)c1=O.O=CNCc1cc(Cl)ccc1F.
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;N-[(5-chloro-2-fluorophenyl)methyl]formamide?
The InChIKey is PHOSXVGHNNSYTH-CTMPBGLUSA-N. The full InChI is InChI=1S/C20H31F2N5O2.C8H7ClFNO/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;9-7-1-2-8(10)6(3-7)4-11-5-12/h8,10,12,15-16H,2-7,9,11,13,23-24H2,1H3,(H,25,28);1-3,5H,4H2,(H,11,12)/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-[(5-chloro-2-fluorophenyl)methyl]formamide?
N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide;N-[(5-chloro-2-fluorophenyl)methyl]formamide has a molecular weight of 599.10 g/mol, XLogP of 4.35, 12 rotatable bonds, 4 hydrogen bond donors, and 7 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;N-[(5-chloro-2-fluorophenyl)methyl]formamide is sourced from PubChem (CID 144993176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).