[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone

C30H30F2N8O — CID 135992213

IUPAC[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(c6ccc(F)cc6F)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C30H30F2N8O/c1-3-33-14-20-15-34-16-23(18(20)2)19-4-6-25-22(12-19)28(38-37-25)29-35-17-26(36-29)30(41)40-10-8-39(9-11-40)27-7-5-21(31)13-24(27)32/h4-7,12-13,15-17,33H,3,8-11,14H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyHDRBHQKIOGUOPY-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.67
Rot. Bonds7

About [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone

[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone (PubChem CID 135992213) has the molecular formula C30H30F2N8O and a molecular weight of 556.62 g/mol. Its IUPAC name is [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone
PubChem CID135992213
Molecular FormulaC30H30F2N8O
Molecular Weight556.62 g/mol
Exact Mass556.25
IUPAC Name[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone
SMILESCCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(c6ccc(F)cc6F)CC5)[nH]4)c3c2)c1C
InChIInChI=1S/C30H30F2N8O/c1-3-33-14-20-15-34-16-23(18(20)2)19-4-6-25-22(12-19)28(38-37-25)29-35-17-26(36-29)30(41)40-10-8-39(9-11-40)27-7-5-21(31)13-24(27)32/h4-7,12-13,15-17,33H,3,8-11,14H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyHDRBHQKIOGUOPY-UHFFFAOYSA-N
XLogP4.67
TPSA105.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone?
The IUPAC name of [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone (CID 135992213) is [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone.
What is the SMILES notation for [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone?
The canonical SMILES for [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone is CCNCc1cncc(-c2ccc3[nH]nc(-c4ncc(C(=O)N5CCN(c6ccc(F)cc6F)CC5)[nH]4)c3c2)c1C.
What is the InChIKey of [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone?
The InChIKey is HDRBHQKIOGUOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N8O/c1-3-33-14-20-15-34-16-23(18(20)2)19-4-6-25-22(12-19)28(38-37-25)29-35-17-26(36-29)30(41)40-10-8-39(9-11-40)27-7-5-21(31)13-24(27)32/h4-7,12-13,15-17,33H,3,8-11,14H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone?
[4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone has a molecular weight of 556.62 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-difluorophenyl)piperazin-1-yl]-[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]methanone is sourced from PubChem (CID 135992213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).