[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride

C33H39Cl2FN6O3 — CID 166087412

IUPAC[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIInChI=1S/C33H37FN6O3.2ClH/c34-25-17-26(39-13-9-35-10-14-39)19-29(18-25)42-27-6-11-40(12-7-27)33(41)23-3-4-32(43-28-5-8-36-21-28)30(15-23)22-1-2-24-20-37-38-31(24)16-22;;/h1-4,15-20,27-28,35-36H,5-14,21H2,(H,37,38);2*1H/t28-;;/m0../s1
InChIKeyPGHQZTRVFGYJMD-ZXVJYWQYSA-N
MW657.62 g/mol
LogP5.05
Rot. Bonds7

About [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride

[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (PubChem CID 166087412) has the molecular formula C33H39Cl2FN6O3 and a molecular weight of 657.62 g/mol. Its IUPAC name is [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
PubChem CID166087412
Molecular FormulaC33H39Cl2FN6O3
Molecular Weight657.62 g/mol
Exact Mass656.24
IUPAC Name[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1
InChIInChI=1S/C33H37FN6O3.2ClH/c34-25-17-26(39-13-9-35-10-14-39)19-29(18-25)42-27-6-11-40(12-7-27)33(41)23-3-4-32(43-28-5-8-36-21-28)30(15-23)22-1-2-24-20-37-38-31(24)16-22;;/h1-4,15-20,27-28,35-36H,5-14,21H2,(H,37,38);2*1H/t28-;;/m0../s1
InChIKeyPGHQZTRVFGYJMD-ZXVJYWQYSA-N
XLogP5.05
TPSA94.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.62
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The IUPAC name of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride (CID 166087412) is [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The canonical SMILES for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccc(O[C@H]2CCNC2)c(-c2ccc3cn[nH]c3c2)c1)N1CCC(Oc2cc(F)cc(N3CCNCC3)c2)CC1.
What is the InChIKey of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
The InChIKey is PGHQZTRVFGYJMD-ZXVJYWQYSA-N. The full InChI is InChI=1S/C33H37FN6O3.2ClH/c34-25-17-26(39-13-9-35-10-14-39)19-29(18-25)42-27-6-11-40(12-7-27)33(41)23-3-4-32(43-28-5-8-36-21-28)30(15-23)22-1-2-24-20-37-38-31(24)16-22;;/h1-4,15-20,27-28,35-36H,5-14,21H2,(H,37,38);2*1H/t28-;;/m0../s1.
What are the key properties of [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride?
[4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride has a molecular weight of 657.62 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluoro-5-piperazin-1-ylphenoxy)piperidin-1-yl]-[3-(1H-indazol-6-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]methanone;dihydrochloride is sourced from PubChem (CID 166087412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).