2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C23H27F6N7O4S — CID 87058501

IUPAC2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4CCC3COC4)C2)cn1
InChIInChI=1S/C23H27F6N7O4S/c24-22(25,26)21(37,23(27,28)29)14-7-32-20(33-8-14)35-6-5-34(41(38,39)18-3-4-19(30)31-9-18)10-17(35)11-36-15-1-2-16(36)13-40-12-15/h3-4,7-9,15-17,37H,1-2,5-6,10-13H2,(H2,30,31)/t15?,16?,17-/m1/s1
InChIKeyHDMGZEHZHAVLRK-OFLPRAFFSA-N
MW611.57 g/mol
LogP1.51
Rot. Bonds6

About 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 87058501) has the molecular formula C23H27F6N7O4S and a molecular weight of 611.57 g/mol. Its IUPAC name is 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID87058501
Molecular FormulaC23H27F6N7O4S
Molecular Weight611.57 g/mol
Exact Mass611.17
IUPAC Name2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4CCC3COC4)C2)cn1
InChIInChI=1S/C23H27F6N7O4S/c24-22(25,26)21(37,23(27,28)29)14-7-32-20(33-8-14)35-6-5-34(41(38,39)18-3-4-19(30)31-9-18)10-17(35)11-36-15-1-2-16(36)13-40-12-15/h3-4,7-9,15-17,37H,1-2,5-6,10-13H2,(H2,30,31)/t15?,16?,17-/m1/s1
InChIKeyHDMGZEHZHAVLRK-OFLPRAFFSA-N
XLogP1.51
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.57
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 87058501) is 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)[C@@H](CN3C4CCC3COC4)C2)cn1.
What is the InChIKey of 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is HDMGZEHZHAVLRK-OFLPRAFFSA-N. The full InChI is InChI=1S/C23H27F6N7O4S/c24-22(25,26)21(37,23(27,28)29)14-7-32-20(33-8-14)35-6-5-34(41(38,39)18-3-4-19(30)31-9-18)10-17(35)11-36-15-1-2-16(36)13-40-12-15/h3-4,7-9,15-17,37H,1-2,5-6,10-13H2,(H2,30,31)/t15?,16?,17-/m1/s1.
What are the key properties of 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 611.57 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-4-[(6-amino-3-pyridinyl)sulfonyl]-2-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 87058501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).