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

C25H26ClF6N5O5S — CID 149433294

IUPACtert-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
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C25H26ClF6N5O5S/c1-5-6-16-14-36(43(40,41)17-7-8-19(33-13-17)35-21(38)42-22(2,3)4)9-10-37(16)20-18(26)11-15(12-34-20)23(39,24(27,28)29)25(30,31)32/h7-8,11-13,16,39H,9-10,14H2,1-4H3,(H,33,35,38)/t16-/m0/s1
InChIKeyIJCQEWNKTIVMEI-INIZCTEOSA-N
MW658.02 g/mol
LogP4.69
Rot. Bonds5

About 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

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 (PubChem CID 149433294) has the molecular formula C25H26ClF6N5O5S and a molecular weight of 658.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID149433294
Molecular FormulaC25H26ClF6N5O5S
Molecular Weight658.02 g/mol
Exact Mass657.12
IUPAC Nametert-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
SMILESCC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C25H26ClF6N5O5S/c1-5-6-16-14-36(43(40,41)17-7-8-19(33-13-17)35-21(38)42-22(2,3)4)9-10-37(16)20-18(26)11-15(12-34-20)23(39,24(27,28)29)25(30,31)32/h7-8,11-13,16,39H,9-10,14H2,1-4H3,(H,33,35,38)/t16-/m0/s1
InChIKeyIJCQEWNKTIVMEI-INIZCTEOSA-N
XLogP4.69
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.02
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#C[C@H]1CN(S(=O)(=O)c2ccc(NC(=O)OC(C)(C)C)nc2)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is IJCQEWNKTIVMEI-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26ClF6N5O5S/c1-5-6-16-14-36(43(40,41)17-7-8-19(33-13-17)35-21(38)42-22(2,3)4)9-10-37(16)20-18(26)11-15(12-34-20)23(39,24(27,28)29)25(30,31)32/h7-8,11-13,16,39H,9-10,14H2,1-4H3,(H,33,35,38)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 658.02 g/mol, XLogP of 4.69, 5 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-[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 is sourced from PubChem (CID 149433294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).