1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol

C20H26FN5O3 — CID 67995001

IUPAC1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
SMILESCC(C)(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C20H26FN5O3/c1-20(2,3)24-18-7-6-17(26(28)29)19(23-18)22-13-4-5-16(15(21)12-13)25-10-8-14(27)9-11-25/h4-7,12,14,27H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyGZURBYITEFQXDO-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.04
Rot. Bonds5

About 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol

1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol (PubChem CID 67995001) has the molecular formula C20H26FN5O3 and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
PubChem CID67995001
Molecular FormulaC20H26FN5O3
Molecular Weight403.46 g/mol
Exact Mass403.20
IUPAC Name1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol
SMILESCC(C)(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1
InChIInChI=1S/C20H26FN5O3/c1-20(2,3)24-18-7-6-17(26(28)29)19(23-18)22-13-4-5-16(15(21)12-13)25-10-8-14(27)9-11-25/h4-7,12,14,27H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyGZURBYITEFQXDO-UHFFFAOYSA-N
XLogP4.04
TPSA103.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.04
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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Related Compounds

2-N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-6-N-methyl-3-nitropyridine-2,6-diamine
CID 67995077
1-[2-fluoro-4-[[6-(2-methyl-4,5-dihydroimidazol-1-yl)-3-nitro-2-pyridinyl]amino]phenyl]piperidin-4-ol
CID 67994687
6-chloro-N-(3-fluoro-4-piperidin-1-ylphenyl)-3-nitropyridin-2-amine
CID 88545924
N-[4-(4-aminopiperidin-1-yl)-3-fluorophenyl]-3-nitro-6-piperazin-1-ylpyridin-2-amine
CID 67995714
6-bromo-N-(3-fluoro-4-piperazin-1-ylphenyl)-3-nitropyridin-2-amine
CID 89494293
methyl 2-fluoro-5-(4-hydroxypiperidin-1-yl)-4-nitrobenzoate
CID 104699591
N-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluorophenyl]-4-methyl-5-nitropyridin-2-amine
CID 133329276
methyl 2-fluoro-4-[[3-nitro-6-(trifluoromethyl)-2-pyridinyl]amino]benzoate
CID 172532230
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
1-[4-fluoro-2-[1-(3-methoxy-4-nitroanilino)ethyl]phenyl]piperidin-4-ol
CID 133454308
1-[6-(ethylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-ol
CID 80823438

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol?
The IUPAC name of 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol (CID 67995001) is 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol.
What is the SMILES notation for 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol?
The canonical SMILES for 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol is CC(C)(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc(N3CCC(O)CC3)c(F)c2)n1.
What is the InChIKey of 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol?
The InChIKey is GZURBYITEFQXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O3/c1-20(2,3)24-18-7-6-17(26(28)29)19(23-18)22-13-4-5-16(15(21)12-13)25-10-8-14(27)9-11-25/h4-7,12,14,27H,8-11H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol?
1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol has a molecular weight of 403.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(tert-butylamino)-3-nitro-2-pyridinyl]amino]-2-fluorophenyl]piperidin-4-ol is sourced from PubChem (CID 67995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).