N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine

C27H36Cl2FN7 — CID 59427423

IUPACN-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESCC[C@H]1CN(c2ncc(CNC3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H36Cl2FN7/c1-2-22-18-36(26-24(29)13-19(15-33-26)16-34-27-31-7-8-32-27)11-12-37(22)23-5-9-35(10-6-23)17-20-3-4-21(28)14-25(20)30/h3-4,13-15,22-23H,2,5-12,16-18H2,1H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyKSHHPSRBLLZYCK-QFIPXVFZSA-N
MW548.54 g/mol
LogP4.14
Rot. Bonds7

About N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine

N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine (PubChem CID 59427423) has the molecular formula C27H36Cl2FN7 and a molecular weight of 548.54 g/mol. Its IUPAC name is N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
PubChem CID59427423
Molecular FormulaC27H36Cl2FN7
Molecular Weight548.54 g/mol
Exact Mass547.24
IUPAC NameN-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine
SMILESCC[C@H]1CN(c2ncc(CNC3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C27H36Cl2FN7/c1-2-22-18-36(26-24(29)13-19(15-33-26)16-34-27-31-7-8-32-27)11-12-37(22)23-5-9-35(10-6-23)17-20-3-4-21(28)14-25(20)30/h3-4,13-15,22-23H,2,5-12,16-18H2,1H3,(H2,31,32,34)/t22-/m0/s1
InChIKeyKSHHPSRBLLZYCK-QFIPXVFZSA-N
XLogP4.14
TPSA59.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine?
The IUPAC name of N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine (CID 59427423) is N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine.
What is the SMILES notation for N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine?
The canonical SMILES for N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine is CC[C@H]1CN(c2ncc(CNC3=NCCN3)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine?
The InChIKey is KSHHPSRBLLZYCK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36Cl2FN7/c1-2-22-18-36(26-24(29)13-19(15-33-26)16-34-27-31-7-8-32-27)11-12-37(22)23-5-9-35(10-6-23)17-20-3-4-21(28)14-25(20)30/h3-4,13-15,22-23H,2,5-12,16-18H2,1H3,(H2,31,32,34)/t22-/m0/s1.
What are the key properties of N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine?
N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine has a molecular weight of 548.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]methyl]-4,5-dihydro-1H-imidazol-2-amine is sourced from PubChem (CID 59427423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).