1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

C30H35F4N9O4S — CID 166465524

IUPAC1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1nnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC(F)(F)F)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C30H35F4N9O4S/c1-4-26(44)42-10-5-6-22(42)27-19-12-25(36-13-20(19)28(40-39-27)43-14-18(17(43)2)16-48(3,45)46)37-24-7-9-35-29(38-24)41-11-8-23(21(31)15-41)47-30(32,33)34/h4,7,9,12-13,17-18,21-23H,1,5-6,8,10-11,14-16H2,2-3H3,(H,35,36,37,38)/t17-,18-,21+,22?,23-/m1/s1
InChIKeyCOVCLSLTMGDQSL-HOHXQZSFSA-N
MW693.73 g/mol
LogP3.73
Rot. Bonds9

About 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465524) has the molecular formula C30H35F4N9O4S and a molecular weight of 693.73 g/mol. Its IUPAC name is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465524
Molecular FormulaC30H35F4N9O4S
Molecular Weight693.73 g/mol
Exact Mass693.25
IUPAC Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1nnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC(F)(F)F)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C30H35F4N9O4S/c1-4-26(44)42-10-5-6-22(42)27-19-12-25(36-13-20(19)28(40-39-27)43-14-18(17(43)2)16-48(3,45)46)37-24-7-9-35-29(38-24)41-11-8-23(21(31)15-41)47-30(32,33)34/h4,7,9,12-13,17-18,21-23H,1,5-6,8,10-11,14-16H2,2-3H3,(H,35,36,37,38)/t17-,18-,21+,22?,23-/m1/s1
InChIKeyCOVCLSLTMGDQSL-HOHXQZSFSA-N
XLogP3.73
TPSA146.64 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-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-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465524) is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1nnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC(F)(F)F)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is COVCLSLTMGDQSL-HOHXQZSFSA-N. The full InChI is InChI=1S/C30H35F4N9O4S/c1-4-26(44)42-10-5-6-22(42)27-19-12-25(36-13-20(19)28(40-39-27)43-14-18(17(43)2)16-48(3,45)46)37-24-7-9-35-29(38-24)41-11-8-23(21(31)15-41)47-30(32,33)34/h4,7,9,12-13,17-18,21-23H,1,5-6,8,10-11,14-16H2,2-3H3,(H,35,36,37,38)/t17-,18-,21+,22?,23-/m1/s1.
What are the key properties of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 693.73 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(trifluoromethoxy)piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]pyrido[3,4-d]pyridazin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).