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

C19H19FN6O2 — CID 91611148

IUPAC6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESC[C@@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O2/c1-11(12-4-6-14(20)7-5-12)21-19-16(26(27)28)8-9-17(23-19)22-18-10-15(24-25-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,21,22,23,24,25)/t11-/m1/s1
InChIKeyBJOODOGYJILOHU-LLVKDONJSA-N
MW382.40 g/mol
LogP4.65
Rot. Bonds7

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

6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine (PubChem CID 91611148) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
PubChem CID91611148
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine
SMILESC[C@@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ccc1[N+](=O)[O-])c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O2/c1-11(12-4-6-14(20)7-5-12)21-19-16(26(27)28)8-9-17(23-19)22-18-10-15(24-25-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,21,22,23,24,25)/t11-/m1/s1
InChIKeyBJOODOGYJILOHU-LLVKDONJSA-N
XLogP4.65
TPSA108.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 54.65
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

AZ-960
CID 25099184
(S)-N1-(5-Cyclopropyl-1H-pyrazol-3-yl)-4-fluoro-N3-(1-(4-fluorophenyl)ethyl)-6-nitrobenzene-1,3-diamine
CID 11502190
(S)-N2-(5-Cyclopropyl-1H-pyrazol-3-yl)-N6-(1-(4-fluorophenyl)ethyl)-3-nitropyridine-2,6-diamine
CID 11516485
(S)-6-(5-cyclopropyl-1H-pyrazol-3-ylamino)-5-fluoro-2-(1-(4-fluorophenyl)ethylamino)nicotinonitrile
CID 11646595
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949094
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 24949402
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylpyrimidine-2,4-diamine
CID 24949403
5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyridine-3-carbonitrile
CID 56965903
(S)-3,5-Dichloro-N2-(5-cyclopropyl-1H-pyrazol-3-yl)-N6-(1-(4-fluorophenyl)ethyl)pyridine-2,6-diamine
CID 69285790
N6-(5-cyclopropyl-1H-pyrazol-3-yl)-N4-(2-dimethylaminoethyl)-2-phenyl-pyrimidine-4,6-diamine
CID 70685405
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenyl-pyrimidin-4-amine
CID 70687548
2-N-[4-(2-aminoethyl)phenyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
CID 59757837

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The IUPAC name of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine (CID 91611148) is 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The canonical SMILES for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine is C[C@@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)ccc1[N+](=O)[O-])c1ccc(F)cc1.
What is the InChIKey of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
The InChIKey is BJOODOGYJILOHU-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19FN6O2/c1-11(12-4-6-14(20)7-5-12)21-19-16(26(27)28)8-9-17(23-19)22-18-10-15(24-25-18)13-2-3-13/h4-11,13H,2-3H2,1H3,(H3,21,22,23,24,25)/t11-/m1/s1.
What are the key properties of 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine?
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine has a molecular weight of 382.40 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 91611148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).