2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine

C25H34Cl2FN7 — CID 59427407

IUPAC2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine
SMILESCC[C@H]1CN(c2ncc(CN=C(N)N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H34Cl2FN7/c1-2-20-16-34(24-22(27)11-17(13-31-24)14-32-25(29)30)9-10-35(20)21-5-7-33(8-6-21)15-18-3-4-19(26)12-23(18)28/h3-4,11-13,20-21H,2,5-10,14-16H2,1H3,(H4,29,30,32)/t20-/m0/s1
InChIKeyMKPOLUBOSOQAGT-FQEVSTJZSA-N
MW522.50 g/mol
LogP3.87
Rot. Bonds7

About 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine

2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine (PubChem CID 59427407) has the molecular formula C25H34Cl2FN7 and a molecular weight of 522.50 g/mol. Its IUPAC name is 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine
PubChem CID59427407
Molecular FormulaC25H34Cl2FN7
Molecular Weight522.50 g/mol
Exact Mass521.22
IUPAC Name2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine
SMILESCC[C@H]1CN(c2ncc(CN=C(N)N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C25H34Cl2FN7/c1-2-20-16-34(24-22(27)11-17(13-31-24)14-32-25(29)30)9-10-35(20)21-5-7-33(8-6-21)15-18-3-4-19(26)12-23(18)28/h3-4,11-13,20-21H,2,5-10,14-16H2,1H3,(H4,29,30,32)/t20-/m0/s1
InChIKeyMKPOLUBOSOQAGT-FQEVSTJZSA-N
XLogP3.87
TPSA87.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine?
The IUPAC name of 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine (CID 59427407) is 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine is CC[C@H]1CN(c2ncc(CN=C(N)N)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine?
The InChIKey is MKPOLUBOSOQAGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34Cl2FN7/c1-2-20-16-34(24-22(27)11-17(13-31-24)14-32-25(29)30)9-10-35(20)21-5-7-33(8-6-21)15-18-3-4-19(26)12-23(18)28/h3-4,11-13,20-21H,2,5-10,14-16H2,1H3,(H4,29,30,32)/t20-/m0/s1.
What are the key properties of 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine?
2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine has a molecular weight of 522.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 59427407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).