1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

C40H47F4N11O3S — CID 166465637

IUPAC1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C40H47F4N11O3S/c1-4-37(56)54-13-6-7-31(54)28-20-47-38(55-22-26(25(55)2)24-59(3,57)58)29-21-46-35(19-27(28)29)49-34-10-12-45-39(50-34)53-14-11-32(30(41)23-53)51-15-17-52(18-16-51)36-9-5-8-33(48-36)40(42,43)44/h4-5,8-10,12,19-21,25-26,30-32H,1,6-7,11,13-18,22-24H2,2-3H3,(H,45,46,49,50)/t25-,26-,30+,31?,32-/m1/s1
InChIKeyMSECZVAPUYWCCC-ZGOXIZJHSA-N
MW837.95 g/mol
LogP5.03
Rot. Bonds10

About 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465637) has the molecular formula C40H47F4N11O3S and a molecular weight of 837.95 g/mol. Its IUPAC name is 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465637
Molecular FormulaC40H47F4N11O3S
Molecular Weight837.95 g/mol
Exact Mass837.35
IUPAC Name1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](N5CCN(c6cccc(C(F)(F)F)n6)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C40H47F4N11O3S/c1-4-37(56)54-13-6-7-31(54)28-20-47-38(55-22-26(25(55)2)24-59(3,57)58)29-21-46-35(19-27(28)29)49-34-10-12-45-39(50-34)53-14-11-32(30(41)23-53)51-15-17-52(18-16-51)36-9-5-8-33(48-36)40(42,43)44/h4-5,8-10,12,19-21,25-26,30-32H,1,6-7,11,13-18,22-24H2,2-3H3,(H,45,46,49,50)/t25-,26-,30+,31?,32-/m1/s1
InChIKeyMSECZVAPUYWCCC-ZGOXIZJHSA-N
XLogP5.03
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-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-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465637) is 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)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-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MSECZVAPUYWCCC-ZGOXIZJHSA-N. The full InChI is InChI=1S/C40H47F4N11O3S/c1-4-37(56)54-13-6-7-31(54)28-20-47-38(55-22-26(25(55)2)24-59(3,57)58)29-21-46-35(19-27(28)29)49-34-10-12-45-39(50-34)53-14-11-32(30(41)23-53)51-15-17-52(18-16-51)36-9-5-8-33(48-36)40(42,43)44/h4-5,8-10,12,19-21,25-26,30-32H,1,6-7,11,13-18,22-24H2,2-3H3,(H,45,46,49,50)/t25-,26-,30+,31?,32-/m1/s1.
What are the key properties of 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 837.95 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).