2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde

C24H27F3N6O — CID 142889108

IUPAC2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde
SMILESCCC1N=C(Nc2cc(-c3cc(C=O)c(N)cc3C(F)(F)F)nc(N3CCNCC3)c2)C=C1C
InChIInChI=1S/C24H27F3N6O/c1-3-20-14(2)8-22(31-20)30-16-10-21(32-23(11-16)33-6-4-29-5-7-33)17-9-15(13-34)19(28)12-18(17)24(25,26)27/h8-13,20,29H,3-7,28H2,1-2H3,(H,30,31,32)
InChIKeyHDBJUQJWDFIDLN-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.12
Rot. Bonds5

About 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde

2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde (PubChem CID 142889108) has the molecular formula C24H27F3N6O and a molecular weight of 472.52 g/mol. Its IUPAC name is 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde
PubChem CID142889108
Molecular FormulaC24H27F3N6O
Molecular Weight472.52 g/mol
Exact Mass472.22
IUPAC Name2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde
SMILESCCC1N=C(Nc2cc(-c3cc(C=O)c(N)cc3C(F)(F)F)nc(N3CCNCC3)c2)C=C1C
InChIInChI=1S/C24H27F3N6O/c1-3-20-14(2)8-22(31-20)30-16-10-21(32-23(11-16)33-6-4-29-5-7-33)17-9-15(13-34)19(28)12-18(17)24(25,26)27/h8-13,20,29H,3-7,28H2,1-2H3,(H,30,31,32)
InChIKeyHDBJUQJWDFIDLN-UHFFFAOYSA-N
XLogP4.12
TPSA95.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde (CID 142889108) is 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde is CCC1N=C(Nc2cc(-c3cc(C=O)c(N)cc3C(F)(F)F)nc(N3CCNCC3)c2)C=C1C.
What is the InChIKey of 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is HDBJUQJWDFIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O/c1-3-20-14(2)8-22(31-20)30-16-10-21(32-23(11-16)33-6-4-29-5-7-33)17-9-15(13-34)19(28)12-18(17)24(25,26)27/h8-13,20,29H,3-7,28H2,1-2H3,(H,30,31,32).
What are the key properties of 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde?
2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 472.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-[(2-ethyl-3-methyl-2H-pyrrol-5-yl)amino]-6-piperazin-1-yl-2-pyridinyl]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 142889108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).