3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol

C19H24FN5O3 — CID 140572162

IUPAC3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1
InChIInChI=1S/C19H24FN5O3/c1-12(2)21-18-8-7-16(25(27)28)19(23-18)22-13-3-5-14(6-4-13)24-10-9-17(26)15(20)11-24/h3-8,12,15,17,26H,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyXRGIIESZHADQEN-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.46
Rot. Bonds6

About 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol

3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol (PubChem CID 140572162) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
PubChem CID140572162
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1
InChIInChI=1S/C19H24FN5O3/c1-12(2)21-18-8-7-16(25(27)28)19(23-18)22-13-3-5-14(6-4-13)24-10-9-17(26)15(20)11-24/h3-8,12,15,17,26H,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyXRGIIESZHADQEN-UHFFFAOYSA-N
XLogP3.46
TPSA103.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol (CID 140572162) is 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol is CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)C(F)C3)cc2)n1.
What is the InChIKey of 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The InChIKey is XRGIIESZHADQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-12(2)21-18-8-7-16(25(27)28)19(23-18)22-13-3-5-14(6-4-13)24-10-9-17(26)15(20)11-24/h3-8,12,15,17,26H,9-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol has a molecular weight of 389.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 140572162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).