(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide

C22H21F3N6O3S — CID 171501271

IUPAC(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)/C(N)=C/C=C(\N)C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-35(33,34)20-17(3-2-10-29-20)31(21(32)15(26)7-8-18(27)22(23,24)25)12-13-4-5-14-6-9-19(28)30-16(14)11-13/h2-11H,12,26-27H2,1H3,(H2,28,30)/b15-7-,18-8-
InChIKeyUBXNTSIEVUARFK-HPHAZMOVSA-N
MW506.51 g/mol
LogP2.40
Rot. Bonds6

About (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide

(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide (PubChem CID 171501271) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide
PubChem CID171501271
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)/C(N)=C/C=C(\N)C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-35(33,34)20-17(3-2-10-29-20)31(21(32)15(26)7-8-18(27)22(23,24)25)12-13-4-5-14-6-9-19(28)30-16(14)11-13/h2-11H,12,26-27H2,1H3,(H2,28,30)/b15-7-,18-8-
InChIKeyUBXNTSIEVUARFK-HPHAZMOVSA-N
XLogP2.40
TPSA158.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide?
The IUPAC name of (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide (CID 171501271) is (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2ccc(N)nc2c1)C(=O)/C(N)=C/C=C(\N)C(F)(F)F.
What is the InChIKey of (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide?
The InChIKey is UBXNTSIEVUARFK-HPHAZMOVSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-35(33,34)20-17(3-2-10-29-20)31(21(32)15(26)7-8-18(27)22(23,24)25)12-13-4-5-14-6-9-19(28)30-16(14)11-13/h2-11H,12,26-27H2,1H3,(H2,28,30)/b15-7-,18-8-.
What are the key properties of (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide?
(2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide has a molecular weight of 506.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,5-diamino-N-[(2-aminoquinolin-7-yl)methyl]-6,6,6-trifluoro-N-(2-methylsulfonyl-3-pyridinyl)hexa-2,4-dienamide is sourced from PubChem (CID 171501271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).