1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

C40H46F4N10O3S — CID 166465921

IUPAC1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C40H46F4N10O3S/c1-3-38(55)54-14-5-6-32(54)27-9-10-31(53-22-26(23-53)25-58(2,56)57)29-21-46-36(20-28(27)29)48-35-11-13-45-39(49-35)52-15-12-33(30(41)24-52)50-16-18-51(19-17-50)37-8-4-7-34(47-37)40(42,43)44/h3-4,7-11,13,20-21,26,30,32-33H,1,5-6,12,14-19,22-25H2,2H3,(H,45,46,48,49)/t30-,32-,33+/m0/s1
InChIKeyXVMNQHBFPZCRNT-FLPLPDKSSA-N
MW822.93 g/mol
LogP5.25
Rot. Bonds10

About 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465921) has the molecular formula C40H46F4N10O3S and a molecular weight of 822.93 g/mol. Its IUPAC name is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465921
Molecular FormulaC40H46F4N10O3S
Molecular Weight822.93 g/mol
Exact Mass822.34
IUPAC Name1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C40H46F4N10O3S/c1-3-38(55)54-14-5-6-32(54)27-9-10-31(53-22-26(23-53)25-58(2,56)57)29-21-46-36(20-28(27)29)48-35-11-13-45-39(49-35)52-15-12-33(30(41)24-52)50-16-18-51(19-17-50)37-8-4-7-34(47-37)40(42,43)44/h3-4,7-11,13,20-21,26,30,32-33H,1,5-6,12,14-19,22-25H2,2H3,(H,45,46,48,49)/t30-,32-,33+/m0/s1
InChIKeyXVMNQHBFPZCRNT-FLPLPDKSSA-N
XLogP5.25
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465921) is 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1ccc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is XVMNQHBFPZCRNT-FLPLPDKSSA-N. The full InChI is InChI=1S/C40H46F4N10O3S/c1-3-38(55)54-14-5-6-32(54)27-9-10-31(53-22-26(23-53)25-58(2,56)57)29-21-46-36(20-28(27)29)48-35-11-13-45-39(49-35)52-15-12-33(30(41)24-52)50-16-18-51(19-17-50)37-8-4-7-34(47-37)40(42,43)44/h3-4,7-11,13,20-21,26,30,32-33H,1,5-6,12,14-19,22-25H2,2H3,(H,45,46,48,49)/t30-,32-,33+/m0/s1.
What are the key properties of 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 822.93 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).