1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C43H52F4N10O3S — CID 166466010

IUPAC1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]1c1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C
InChIInChI=1S/C43H52F4N10O3S/c1-5-40(58)57-14-7-8-33(57)30-20-35(56-23-28(24-56)26-61(4,59)60)31-22-49-38(21-29(31)41(30)27(2)3)51-37-11-13-48-42(52-37)55-15-12-34(32(44)25-55)53-16-18-54(19-17-53)39-10-6-9-36(50-39)43(45,46)47/h5-6,9-11,13,20-22,27-28,32-34H,1,7-8,12,14-19,23-26H2,2-4H3,(H,48,49,51,52)/t32-,33+,34+/m0/s1
InChIKeyNHXGCMJZARLYFK-LBFZIJHGSA-N
MW865.01 g/mol
LogP6.37
Rot. Bonds11

About 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166466010) has the molecular formula C43H52F4N10O3S and a molecular weight of 865.01 g/mol. Its IUPAC name is 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166466010
Molecular FormulaC43H52F4N10O3S
Molecular Weight865.01 g/mol
Exact Mass864.39
IUPAC Name1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H]1c1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C
InChIInChI=1S/C43H52F4N10O3S/c1-5-40(58)57-14-7-8-33(57)30-20-35(56-23-28(24-56)26-61(4,59)60)31-22-49-38(21-29(31)41(30)27(2)3)51-37-11-13-48-42(52-37)55-15-12-34(32(44)25-55)53-16-18-54(19-17-53)39-10-6-9-36(50-39)43(45,46)47/h5-6,9-11,13,20-22,27-28,32-34H,1,7-8,12,14-19,23-26H2,2-4H3,(H,48,49,51,52)/t32-,33+,34+/m0/s1
InChIKeyNHXGCMJZARLYFK-LBFZIJHGSA-N
XLogP6.37
TPSA131.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.01
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166466010) is 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H]1c1cc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc2c1C(C)C.
What is the InChIKey of 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is NHXGCMJZARLYFK-LBFZIJHGSA-N. The full InChI is InChI=1S/C43H52F4N10O3S/c1-5-40(58)57-14-7-8-33(57)30-20-35(56-23-28(24-56)26-61(4,59)60)31-22-49-38(21-29(31)41(30)27(2)3)51-37-11-13-48-42(52-37)55-15-12-34(32(44)25-55)53-16-18-54(19-17-53)39-10-6-9-36(50-39)43(45,46)47/h5-6,9-11,13,20-22,27-28,32-34H,1,7-8,12,14-19,23-26H2,2-4H3,(H,48,49,51,52)/t32-,33+,34+/m0/s1.
What are the key properties of 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 865.01 g/mol, XLogP of 6.37, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-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]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166466010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).