N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide

C22H20FN7O4 — CID 118618137

IUPACN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1nn(C)c2ccccc12
InChIInChI=1S/C22H20FN7O4/c1-4-19(31)25-15-11-24-22(26-14-10-17(30(32)33)13(23)9-18(14)34-3)27-21(15)20-12-7-5-6-8-16(12)29(2)28-20/h5-11H,4H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyGXOAQFGYYOMWLQ-UHFFFAOYSA-N
MW465.45 g/mol
LogP4.18
Rot. Bonds7

About N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide

N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide (PubChem CID 118618137) has the molecular formula C22H20FN7O4 and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
PubChem CID118618137
Molecular FormulaC22H20FN7O4
Molecular Weight465.45 g/mol
Exact Mass465.16
IUPAC NameN-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
SMILESCCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1nn(C)c2ccccc12
InChIInChI=1S/C22H20FN7O4/c1-4-19(31)25-15-11-24-22(26-14-10-17(30(32)33)13(23)9-18(14)34-3)27-21(15)20-12-7-5-6-8-16(12)29(2)28-20/h5-11H,4H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyGXOAQFGYYOMWLQ-UHFFFAOYSA-N
XLogP4.18
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?
The IUPAC name of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide (CID 118618137) is N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide.
What is the SMILES notation for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?
The canonical SMILES for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide is CCC(=O)Nc1cnc(Nc2cc([N+](=O)[O-])c(F)cc2OC)nc1-c1nn(C)c2ccccc12.
What is the InChIKey of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?
The InChIKey is GXOAQFGYYOMWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O4/c1-4-19(31)25-15-11-24-22(26-14-10-17(30(32)33)13(23)9-18(14)34-3)27-21(15)20-12-7-5-6-8-16(12)29(2)28-20/h5-11H,4H2,1-3H3,(H,25,31)(H,24,26,27).
What are the key properties of N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide?
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide has a molecular weight of 465.45 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 118618137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).