1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine

C33H37FN8 — CID 137172712

IUPAC1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccnc(N4CCN(C(C)C)CC4)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H37FN8/c1-23(2)40-16-18-41(19-17-40)33-21-24(13-14-36-33)27-8-4-9-28(38-27)29-22-37-32(39-29)12-11-31(35)42-15-5-10-30(42)25-6-3-7-26(34)20-25/h3-4,6-9,11-14,20-23,30,35H,5,10,15-19H2,1-2H3,(H,37,39)/b12-11?,35-31+/t30-/m1/s1
InChIKeyPNGIKTWGLBIDKU-NYECKRLXSA-N
MW564.71 g/mol
LogP6.03
Rot. Bonds7

About 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine

1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (PubChem CID 137172712) has the molecular formula C33H37FN8 and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
PubChem CID137172712
Molecular FormulaC33H37FN8
Molecular Weight564.71 g/mol
Exact Mass564.31
IUPAC Name1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine
SMILES[H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccnc(N4CCN(C(C)C)CC4)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1
InChIInChI=1S/C33H37FN8/c1-23(2)40-16-18-41(19-17-40)33-21-24(13-14-36-33)27-8-4-9-28(38-27)29-22-37-32(39-29)12-11-31(35)42-15-5-10-30(42)25-6-3-7-26(34)20-25/h3-4,6-9,11-14,20-23,30,35H,5,10,15-19H2,1-2H3,(H,37,39)/b12-11?,35-31+/t30-/m1/s1
InChIKeyPNGIKTWGLBIDKU-NYECKRLXSA-N
XLogP6.03
TPSA88.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The IUPAC name of 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine (CID 137172712) is 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine.
What is the SMILES notation for 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The canonical SMILES for 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is [H]/N=C(\C=Cc1ncc(-c2cccc(-c3ccnc(N4CCN(C(C)C)CC4)c3)n2)[nH]1)N1CCC[C@@H]1c1cccc(F)c1.
What is the InChIKey of 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
The InChIKey is PNGIKTWGLBIDKU-NYECKRLXSA-N. The full InChI is InChI=1S/C33H37FN8/c1-23(2)40-16-18-41(19-17-40)33-21-24(13-14-36-33)27-8-4-9-28(38-27)29-22-37-32(39-29)12-11-31(35)42-15-5-10-30(42)25-6-3-7-26(34)20-25/h3-4,6-9,11-14,20-23,30,35H,5,10,15-19H2,1-2H3,(H,37,39)/b12-11?,35-31+/t30-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine?
1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine has a molecular weight of 564.71 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[5-[6-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]-1H-imidazol-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 137172712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).