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

C26H30F3N7O5S — CID 90065428

IUPACtert-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
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(CN=[N+]=[N-])C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N7O5S/c1-5-6-20-16-35(42(39,40)21-11-12-22(31-15-21)33-23(37)41-24(2,3)4)13-14-36(20)19-9-7-18(8-10-19)25(38,17-32-34-30)26(27,28)29/h7-12,15,20,38H,13-14,16-17H2,1-4H3,(H,31,33,37)/t20-,25?/m0/s1
InChIKeyTYQBQOSIEGKIJF-JINQPTGOSA-N
MW609.63 g/mol
LogP4.39
Rot. Bonds7

About 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

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 (PubChem CID 90065428) has the molecular formula C26H30F3N7O5S and a molecular weight of 609.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID90065428
Molecular FormulaC26H30F3N7O5S
Molecular Weight609.63 g/mol
Exact Mass609.20
IUPAC Nametert-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
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(CN=[N+]=[N-])C(F)(F)F)cc1
InChIInChI=1S/C26H30F3N7O5S/c1-5-6-20-16-35(42(39,40)21-11-12-22(31-15-21)33-23(37)41-24(2,3)4)13-14-36(20)19-9-7-18(8-10-19)25(38,17-32-34-30)26(27,28)29/h7-12,15,20,38H,13-14,16-17H2,1-4H3,(H,31,33,37)/t20-,25?/m0/s1
InChIKeyTYQBQOSIEGKIJF-JINQPTGOSA-N
XLogP4.39
TPSA160.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ccc(C(O)(CN=[N+]=[N-])C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is TYQBQOSIEGKIJF-JINQPTGOSA-N. The full InChI is InChI=1S/C26H30F3N7O5S/c1-5-6-20-16-35(42(39,40)21-11-12-22(31-15-21)33-23(37)41-24(2,3)4)13-14-36(20)19-9-7-18(8-10-19)25(38,17-32-34-30)26(27,28)29/h7-12,15,20,38H,13-14,16-17H2,1-4H3,(H,31,33,37)/t20-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90065428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).