(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine

C22H32F2IN8P — CID 153382835

IUPAC(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
SMILESCC1(C)CC(N(N)/C(N)=C(N)/C=C(\N)c2cc(F)c(-c3cnn(PI)c3)cc2F)CC(C)(C)N1
InChIInChI=1S/C22H32F2IN8P/c1-21(2)8-13(9-22(3,4)31-21)33(29)20(28)19(27)7-18(26)15-6-16(23)14(5-17(15)24)12-10-30-32(11-12)34-25/h5-7,10-11,13,31,34H,8-9,26-29H2,1-4H3/b18-7-,20-19-
InChIKeyXQXHRZIEUNAWMS-PKAXEZAOSA-N
MW604.43 g/mol
LogP3.49
Rot. Bonds6

About (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine

(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine (PubChem CID 153382835) has the molecular formula C22H32F2IN8P and a molecular weight of 604.43 g/mol. Its IUPAC name is (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
PubChem CID153382835
Molecular FormulaC22H32F2IN8P
Molecular Weight604.43 g/mol
Exact Mass604.15
IUPAC Name(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine
SMILESCC1(C)CC(N(N)/C(N)=C(N)/C=C(\N)c2cc(F)c(-c3cnn(PI)c3)cc2F)CC(C)(C)N1
InChIInChI=1S/C22H32F2IN8P/c1-21(2)8-13(9-22(3,4)31-21)33(29)20(28)19(27)7-18(26)15-6-16(23)14(5-17(15)24)12-10-30-32(11-12)34-25/h5-7,10-11,13,31,34H,8-9,26-29H2,1-4H3/b18-7-,20-19-
InChIKeyXQXHRZIEUNAWMS-PKAXEZAOSA-N
XLogP3.49
TPSA137.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.43
LogP ≤ 53.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine (CID 153382835) is (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine is CC1(C)CC(N(N)/C(N)=C(N)/C=C(\N)c2cc(F)c(-c3cnn(PI)c3)cc2F)CC(C)(C)N1.
What is the InChIKey of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?
The InChIKey is XQXHRZIEUNAWMS-PKAXEZAOSA-N. The full InChI is InChI=1S/C22H32F2IN8P/c1-21(2)8-13(9-22(3,4)31-21)33(29)20(28)19(27)7-18(26)15-6-16(23)14(5-17(15)24)12-10-30-32(11-12)34-25/h5-7,10-11,13,31,34H,8-9,26-29H2,1-4H3/b18-7-,20-19-.
What are the key properties of (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine?
(1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine has a molecular weight of 604.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1-[amino-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-[2,5-difluoro-4-(1-iodophosphanylpyrazol-4-yl)phenyl]buta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 153382835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).