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

C19H24FN5O3 — CID 67995315

IUPAC1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C19H24FN5O3/c1-12(2)21-18-6-5-17(25(27)28)19(23-18)22-13-3-4-16(15(20)11-13)24-9-7-14(26)8-10-24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyZZRWSHSDGQLJEX-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.65
Rot. Bonds6

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

1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol (PubChem CID 67995315) has the molecular formula C19H24FN5O3 and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
PubChem CID67995315
Molecular FormulaC19H24FN5O3
Molecular Weight389.43 g/mol
Exact Mass389.19
IUPAC Name1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol
SMILESCC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C19H24FN5O3/c1-12(2)21-18-6-5-17(25(27)28)19(23-18)22-13-3-4-16(15(20)11-13)24-9-7-14(26)8-10-24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H2,21,22,23)
InChIKeyZZRWSHSDGQLJEX-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The IUPAC name of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol (CID 67995315) is 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol.
What is the SMILES notation for 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The canonical SMILES for 1-[2-fluoro-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)CC3)c(F)c2)n1.
What is the InChIKey of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
The InChIKey is ZZRWSHSDGQLJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O3/c1-12(2)21-18-6-5-17(25(27)28)19(23-18)22-13-3-4-16(15(20)11-13)24-9-7-14(26)8-10-24/h3-6,11-12,14,26H,7-10H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol?
1-[2-fluoro-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 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[3-nitro-6-(propan-2-ylamino)-2-pyridinyl]amino]phenyl]piperidin-4-ol is sourced from PubChem (CID 67995315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).