3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne

C21H26F3N5O3S — CID 144584384

IUPAC3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne
SMILESC#CC.NCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O3S.C3H4/c19-18(20,21)17(27,12-22)13-1-3-14(4-2-13)25-7-9-26(10-8-25)30(28,29)15-5-6-16(23)24-11-15;1-3-2/h1-6,11,27H,7-10,12,22H2,(H2,23,24);1H,2H3
InChIKeyZDXDNZWEQABAHO-UHFFFAOYSA-N
MW485.53 g/mol
LogP1.52
Rot. Bonds5

About 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne

3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne (PubChem CID 144584384) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne.

Molecular Properties

Compound Name3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne
PubChem CID144584384
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne
SMILESC#CC.NCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C18H22F3N5O3S.C3H4/c19-18(20,21)17(27,12-22)13-1-3-14(4-2-13)25-7-9-26(10-8-25)30(28,29)15-5-6-16(23)24-11-15;1-3-2/h1-6,11,27H,7-10,12,22H2,(H2,23,24);1H,2H3
InChIKeyZDXDNZWEQABAHO-UHFFFAOYSA-N
XLogP1.52
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(3S)-3-[4-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-4,4,4-trifluoro-3-hydroxybutanenitrile
CID 144584355
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]-5-(4-methylsulfonylphenyl)-3-pyridinyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 118709638
2-[6-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-3-pyridinyl]-1,1,1-trifluoropent-3-yn-2-ol
CID 123611809
2-[4-[4-(6-aminopyridazin-3-yl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 70659689
5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 90065380
1-[1-[(6-amino-3-pyridinyl)sulfonyl]piperidin-4-yl]ethanol
CID 106835157
(2S)-3,3,3-trifluoro-2-[4-[4-(2-sulfanylphenyl)sulfonylpiperazin-1-yl]phenyl]propane-1,2-diol
CID 123740871
1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]phenyl]propan-2-ol
CID 86670361
(2R)-2-[4-[(2S)-4-(2-aminopyrimidin-5-yl)sulfonyl-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 71715932
5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]pyridin-2-amine
CID 62159105
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)methanamine
CID 114613060

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne?
The IUPAC name of 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne (CID 144584384) is 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne.
What is the SMILES notation for 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne?
The canonical SMILES for 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne is C#CC.NCC(O)(c1ccc(N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne?
The InChIKey is ZDXDNZWEQABAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3S.C3H4/c19-18(20,21)17(27,12-22)13-1-3-14(4-2-13)25-7-9-26(10-8-25)30(28,29)15-5-6-16(23)24-11-15;1-3-2/h1-6,11,27H,7-10,12,22H2,(H2,23,24);1H,2H3.
What are the key properties of 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne?
3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne has a molecular weight of 485.53 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-[4-[(6-amino-3-pyridinyl)sulfonyl]piperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol;prop-1-yne is sourced from PubChem (CID 144584384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).