(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide

C23H28ClF2N5O2S — CID 88943200

IUPAC(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide
SMILESC=C/C=C\C(C(N)=O)=C(/N)N1CC(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)C(C)=N1
InChIInChI=1S/C23H28ClF2N5O2S/c1-3-4-5-16(21(28)32)20(27)31-12-15(14(2)29-31)11-30-8-6-22(7-9-30)19-17(10-18(24)34-19)23(25,26)13-33-22/h3-5,10,15H,1,6-9,11-13,27H2,2H3,(H2,28,32)/b5-4-,20-16-
InChIKeyIEHOSZRLEBJFKN-MKMZQZKOSA-N
MW512.03 g/mol
LogP3.52
Rot. Bonds6

About (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide

(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide (PubChem CID 88943200) has the molecular formula C23H28ClF2N5O2S and a molecular weight of 512.03 g/mol. Its IUPAC name is (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide
PubChem CID88943200
Molecular FormulaC23H28ClF2N5O2S
Molecular Weight512.03 g/mol
Exact Mass511.16
IUPAC Name(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide
SMILESC=C/C=C\C(C(N)=O)=C(/N)N1CC(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)C(C)=N1
InChIInChI=1S/C23H28ClF2N5O2S/c1-3-4-5-16(21(28)32)20(27)31-12-15(14(2)29-31)11-30-8-6-22(7-9-30)19-17(10-18(24)34-19)23(25,26)13-33-22/h3-5,10,15H,1,6-9,11-13,27H2,2H3,(H2,28,32)/b5-4-,20-16-
InChIKeyIEHOSZRLEBJFKN-MKMZQZKOSA-N
XLogP3.52
TPSA97.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide?
The IUPAC name of (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide (CID 88943200) is (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide.
What is the SMILES notation for (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide?
The canonical SMILES for (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide is C=C/C=C\C(C(N)=O)=C(/N)N1CC(CN2CCC3(CC2)OCC(F)(F)c2cc(Cl)sc23)C(C)=N1.
What is the InChIKey of (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide?
The InChIKey is IEHOSZRLEBJFKN-MKMZQZKOSA-N. The full InChI is InChI=1S/C23H28ClF2N5O2S/c1-3-4-5-16(21(28)32)20(27)31-12-15(14(2)29-31)11-30-8-6-22(7-9-30)19-17(10-18(24)34-19)23(25,26)13-33-22/h3-5,10,15H,1,6-9,11-13,27H2,2H3,(H2,28,32)/b5-4-,20-16-.
What are the key properties of (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide?
(2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide has a molecular weight of 512.03 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2-[amino-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-5-methyl-3,4-dihydropyrazol-2-yl]methylidene]hexa-3,5-dienamide is sourced from PubChem (CID 88943200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).