2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine

C18H16F2N6O2 — CID 90711232

IUPAC2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc(F)c(Nc2cc(C3CC3)[nH]n2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16F2N6O2/c19-12-5-1-10(2-6-12)9-21-18-15(26(27)28)7-13(20)17(23-18)22-16-8-14(24-25-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2,(H3,21,22,23,24,25)
InChIKeyHZCFYRSILRKBIS-UHFFFAOYSA-N
MW386.36 g/mol
LogP4.22
Rot. Bonds7

About 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine (PubChem CID 90711232) has the molecular formula C18H16F2N6O2 and a molecular weight of 386.36 g/mol. Its IUPAC name is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine
PubChem CID90711232
Molecular FormulaC18H16F2N6O2
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine
SMILESO=[N+]([O-])c1cc(F)c(Nc2cc(C3CC3)[nH]n2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C18H16F2N6O2/c19-12-5-1-10(2-6-12)9-21-18-15(26(27)28)7-13(20)17(23-18)22-16-8-14(24-25-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2,(H3,21,22,23,24,25)
InChIKeyHZCFYRSILRKBIS-UHFFFAOYSA-N
XLogP4.22
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Related Compounds

2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,6-diamine
CID 77294915
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
CID 91611148
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
CID 91230883
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 69285772
3-N-(5-cyclopropyl-1H-pyrazol-3-yl)-1-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,3-diamine
CID 67478765
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitropyridine-2,4-diamine
CID 67478852
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyridine-3-carbaldehyde
CID 86620610
4-[[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]methyl]phenol
CID 143258960
2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide
CID 67456829
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-3-pyridinyl]methyl]furan-2-carboxamide
CID 67455158

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine (CID 90711232) is 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine is O=[N+]([O-])c1cc(F)c(Nc2cc(C3CC3)[nH]n2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine?
The InChIKey is HZCFYRSILRKBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O2/c19-12-5-1-10(2-6-12)9-21-18-15(26(27)28)7-13(20)17(23-18)22-16-8-14(24-25-16)11-3-4-11/h1-2,5-8,11H,3-4,9H2,(H3,21,22,23,24,25).
What are the key properties of 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine?
2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine has a molecular weight of 386.36 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-fluoro-6-N-[(4-fluorophenyl)methyl]-5-nitropyridine-2,6-diamine is sourced from PubChem (CID 90711232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).