[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid

C20H18F3N5O5S — CID 90043807

IUPAC[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)O)nc2)CCN1c1ccc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N5O5S/c1-2-3-14-12-27(34(32,33)15-5-6-16(24-11-15)26-19(30)31)8-9-28(14)17-7-4-13(10-25-17)18(29)20(21,22)23/h4-7,10-11,14H,8-9,12H2,1H3,(H,24,26)(H,30,31)/t14-/m0/s1
InChIKeyRLHOSVYEBJXNRA-AWEZNQCLSA-N
MW497.46 g/mol
LogP2.21
Rot. Bonds5

About [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid

[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid (PubChem CID 90043807) has the molecular formula C20H18F3N5O5S and a molecular weight of 497.46 g/mol. Its IUPAC name is [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
PubChem CID90043807
Molecular FormulaC20H18F3N5O5S
Molecular Weight497.46 g/mol
Exact Mass497.10
IUPAC Name[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)O)nc2)CCN1c1ccc(C(=O)C(F)(F)F)cn1
InChIInChI=1S/C20H18F3N5O5S/c1-2-3-14-12-27(34(32,33)15-5-6-16(24-11-15)26-19(30)31)8-9-28(14)17-7-4-13(10-25-17)18(29)20(21,22)23/h4-7,10-11,14H,8-9,12H2,1H3,(H,24,26)(H,30,31)/t14-/m0/s1
InChIKeyRLHOSVYEBJXNRA-AWEZNQCLSA-N
XLogP2.21
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[(3S)-3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid
CID 90044776
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
tert-butyl N-[5-[(3S)-4-[3-chloro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 149433294
tert-butyl N-[5-[3-prop-1-ynyl-4-[4-(1,1,1-trifluoro-2-hydroxy-3-methoxypropan-2-yl)phenyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 123905699
tert-butyl N-[5-[(3S)-4-[4-(3-azido-1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonyl-2-pyridinyl]carbamate
CID 90065428
5-[(3S)-4-[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 90065380
2-[2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]pyrimidin-5-yl]propan-2-ol
CID 70659898
(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
(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
5-[(3S)-4-[4-(propylsulfonimidoyl)phenyl]-3-prop-1-ynylpiperazin-1-yl]sulfonylpyridin-2-amine
CID 90065387
2-[4-[4-[(6-chloro-5-fluoro-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 88878225
2-[4-[(6-amino-3-pyridinyl)sulfonyl]-2-prop-1-ynylpiperazin-1-yl]-N-methyl-1,3-thiazole-5-sulfonamide
CID 123207577

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid (CID 90043807) is [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid is CC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)O)nc2)CCN1c1ccc(C(=O)C(F)(F)F)cn1.
What is the InChIKey of [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?
The InChIKey is RLHOSVYEBJXNRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18F3N5O5S/c1-2-3-14-12-27(34(32,33)15-5-6-16(24-11-15)26-19(30)31)8-9-28(14)17-7-4-13(10-25-17)18(29)20(21,22)23/h4-7,10-11,14H,8-9,12H2,1H3,(H,24,26)(H,30,31)/t14-/m0/s1.
What are the key properties of [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid?
[5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid has a molecular weight of 497.46 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3S)-3-prop-1-ynyl-4-[5-(2,2,2-trifluoroacetyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamic acid is sourced from PubChem (CID 90043807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).